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180726-55-0 | 1H-Indole-2-carboxylic acid, D-arginyl-L-arginyl-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-(2S)-2-(2,3-dihydro-1H-inden-2-yl)glycyl-L-seryl-(2R)-2-(2,3-dihydro-1H-inden-2-yl)glycyloctahydro-, (2S,3aS,7aS)- (9CI)
CAS No: 180726-55-0 Catalog No: AG0022AQ MDL No:
Product Description
Catalog Number:
AG0022AQ
Chemical Name:
1H-Indole-2-carboxylic acid, D-arginyl-L-arginyl-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-(2S)-2-(2,3-dihydro-1H-inden-2-yl)glycyl-L-seryl-(2R)-2-(2,3-dihydro-1H-inden-2-yl)glycyloctahydro-, (2S,3aS,7aS)- (9CI)
CAS Number:
180726-55-0
Molecular Formula:
C58H83N15O12
Molecular Weight:
1182.3729
IUPAC Name:
(2S,3aS,7aS)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
InChI:
InChI=1S/C58H83N15O12/c59-39(15-7-19-64-57(60)61)49(77)67-40(16-8-20-65-58(62)63)53(81)71-21-9-18-43(71)54(82)72-29-38(75)27-44(72)51(79)66-28-46(76)69-47(36-22-31-10-1-2-11-32(31)23-36)52(80)68-41(30-74)50(78)70-48(37-24-33-12-3-4-13-34(33)25-37)55(83)73-42-17-6-5-14-35(42)26-45(73)56(84)85/h1-4,10-13,35-45,47-48,74-75H,5-9,14-30,59H2,(H,66,79)(H,67,77)(H,68,80)(H,69,76)(H,70,78)(H,84,85)(H4,60,61,64)(H4,62,63,65)/t35-,38+,39+,40-,41-,42-,43-,44-,45-,47-,48+/m0/s1
InChI Key:
YIJIMDKUTZZYCF-FIEYDTRHSA-N
SMILES:
OC[C@@H](C(=O)N[C@@H](C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O)C1Cc2c(C1)cccc2)NC(=O)[C@H](C1Cc2c(C1)cccc2)NC(=O)CNC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)N)CCCNC(=N)N)O
Properties
Complexity:
2450
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
11
Defined Bond Stereocenter Count:
0
Exact Mass:
1181.635g/mol
Formal Charge:
0
Heavy Atom Count:
85
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
13
Isotope Atom Count:
0
Molecular Weight:
1182.395g/mol
Monoisotopic Mass:
1181.635g/mol
Rotatable Bond Count:
25
Topological Polar Surface Area:
439A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.8
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