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198904-05-1 | 2,5,6,10,13-Pentaazatetradecanedioic acid, 8-hydroxy-3,12-bis(1-methylethyl)-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-thiazolyl)phenyl]methyl]-, 1,14-dimethyl ester, (3S,8S,9S,12S)-
CAS No: 198904-05-1 Catalog No: AG002BSF MDL No:
Product Description
Catalog Number:
AG002BSF
Chemical Name:
2,5,6,10,13-Pentaazatetradecanedioic acid, 8-hydroxy-3,12-bis(1-methylethyl)-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-thiazolyl)phenyl]methyl]-, 1,14-dimethyl ester, (3S,8S,9S,12S)-
CAS Number:
198904-05-1
Molecular Formula:
C34H46N6O7S
Molecular Weight:
682.8300
IUPAC Name:
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-[[4-(1,3-thiazol-2-yl)phenyl]methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
InChI:
InChI=1S/C34H46N6O7S/c1-21(2)28(37-33(44)46-5)30(42)36-26(18-23-10-8-7-9-11-23)27(41)20-40(39-31(43)29(22(3)4)38-34(45)47-6)19-24-12-14-25(15-13-24)32-35-16-17-48-32/h7-17,21-22,26-29,41H,18-20H2,1-6H3,(H,36,42)(H,37,44)(H,38,45)(H,39,43)/t26-,27-,28-,29-/m0/s1
InChI Key:
HQUYNJRNCQHVNN-DZUOILHNSA-N
SMILES:
COC(=O)N[C@H](C(=O)NN(Cc1ccc(cc1)c1nccs1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OC)O)C(C)C
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
682.315g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
682.837g/mol
Monoisotopic Mass:
682.315g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
200A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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