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125787-94-2 | L-Serine, N-[1-oxo-3-(2-pentylphenyl)propyl]-L-threonyl-(αE)-α,β-didehydro-N-methyltyrosyl-L-leucyl-D-phenylalanyl-L-allothreonyl-L-asparaginyl-, (7→1)-lactone
CAS No: 125787-94-2 Catalog No: AG000ORA MDL No:
Product Description
Catalog Number:
AG000ORA
Chemical Name:
L-Serine, N-[1-oxo-3-(2-pentylphenyl)propyl]-L-threonyl-(αE)-α,β-didehydro-N-methyltyrosyl-L-leucyl-D-phenylalanyl-L-allothreonyl-L-asparaginyl-, (7→1)-lactone
CAS Number:
125787-94-2
Molecular Formula:
C54H72N8O13
Molecular Weight:
1041.1953
IUPAC Name:
N-[6-(2-amino-2-oxoethyl)-12-benzyl-9-(1-hydroxyethyl)-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-(2-pentylphenyl)propanamide
InChI:
InChI=1S/C54H72N8O13/c1-7-8-10-17-36-18-13-14-19-37(36)22-25-45(67)60-47-33(5)75-54(74)42(30-63)59-49(69)41(29-44(55)66)58-52(72)46(32(4)64)61-50(70)40(27-34-15-11-9-12-16-34)56-48(68)39(26-31(2)3)57-51(71)43(62(6)53(47)73)28-35-20-23-38(65)24-21-35/h9,11-16,18-21,23-24,28,31-33,39-42,46-47,63-65H,7-8,10,17,22,25-27,29-30H2,1-6H3,(H2,55,66)(H,56,68)(H,57,71)(H,58,72)(H,59,69)(H,60,67)(H,61,70)
InChI Key:
BEWCDVTWUFJSSM-UHFFFAOYSA-N
SMILES:
CCCCCc1ccccc1CCC(=O)NC1C(C)OC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)/C(=C/c2ccc(cc2)O)/N(C1=O)C)CC(C)C)Cc1ccccc1)C(O)C
Properties
Complexity:
1970
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1040.522g/mol
Formal Charge:
0
Heavy Atom Count:
75
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
10
Isotope Atom Count:
0
Molecular Weight:
1041.213g/mol
Monoisotopic Mass:
1040.522g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
325A^2
Undefined Atom Stereocenter Count:
8
Undefined Bond Stereocenter Count:
1
XLogP3:
4.9
Literature
| Title | Journal |
|---|---|
| A guinea pig model for cough variant asthma and role of tachykinins. | Experimental lung research 20041201 |
| Improvement of pulmonary absorption of cyclopeptide FK224 in rats by co-formulating with beta-cyclodextrin. | European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V 20030301 |
| Substance P induced preprotachykinin-a mRNA, neutral endopeptidase mRNA and substance P in cultured normal fibroblasts. | International archives of allergy and immunology 20020401 |
| Sensory neuropeptides are not involved in acetaldehyde-induced bronchoconstriction in guinea-pigs. | Journal of autonomic pharmacology 20010601 |
| FK 224, a novel cyclopeptide substance P antagonist with NK1 and NK2 receptor selectivity. | The Journal of pharmacology and experimental therapeutics 19920701 |
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