(7S)-4-amino-5-hydroxy-2,9-dimethyl-7-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-oxodecane-5-sulfonic acid

C29H48N4O9S — CID 87967143

IUPAC(7S)-4-amino-5-hydroxy-2,9-dimethyl-7-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-oxodecane-5-sulfonic acid
SMILESCC(C)CC(N)C(O)(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C29H48N4O9S/c1-17(2)13-22(25(34)29(38,43(39,40)41)24(30)15-19(5)6)32-27(36)23(14-18(3)4)33-26(35)20(7)31-28(37)42-16-21-11-9-8-10-12-21/h8-12,17-20,22-24,38H,13-16,30H2,1-7H3,(H,31,37)(H,32,36)(H,33,35)(H,39,40,41)/t20-,22-,23-,24?,29?/m0/s1
InChIKeyDWUWQZZVJSNUCC-VYSCMEOUSA-N
MW628.79 g/mol
LogP1.88
Rot. Bonds17

About (7S)-4-amino-5-hydroxy-2,9-dimethyl-7-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-oxodecane-5-sulfonic acid

(7S)-4-amino-5-hydroxy-2,9-dimethyl-7-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-oxodecane-5-sulfonic acid (PubChem CID 87967143) has the molecular formula C29H48N4O9S and a molecular weight of 628.79 g/mol. Its IUPAC name is (7S)-4-amino-5-hydroxy-2,9-dimethyl-7-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-oxodecane-5-sulfonic acid.

Molecular Properties

Compound Name(7S)-4-amino-5-hydroxy-2,9-dimethyl-7-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-oxodecane-5-sulfonic acid
PubChem CID87967143
Molecular FormulaC29H48N4O9S
Molecular Weight628.79 g/mol
Exact Mass628.31
IUPAC Name(7S)-4-amino-5-hydroxy-2,9-dimethyl-7-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-oxodecane-5-sulfonic acid
SMILESCC(C)CC(N)C(O)(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C29H48N4O9S/c1-17(2)13-22(25(34)29(38,43(39,40)41)24(30)15-19(5)6)32-27(36)23(14-18(3)4)33-26(35)20(7)31-28(37)42-16-21-11-9-8-10-12-21/h8-12,17-20,22-24,38H,13-16,30H2,1-7H3,(H,31,37)(H,32,36)(H,33,35)(H,39,40,41)/t20-,22-,23-,24?,29?/m0/s1
InChIKeyDWUWQZZVJSNUCC-VYSCMEOUSA-N
XLogP1.88
TPSA214.22 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.79
LogP ≤ 51.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (7S)-4-amino-5-hydroxy-2,9-dimethyl-7-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-oxodecane-5-sulfonic acid with MolForge

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Related Compounds

4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
benzyl N-[1-[[3-methyl-1-oxo-1-[[1-oxo-1-[(1,1,1-trifluoro-5-methyl-2-oxohexan-3-yl)amino]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71123057
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 69321196
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]amino]propan-2-yl]carbamate
CID 59171170
benzyl N-[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71381317
(4S)-6,6,6-trifluoro-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-oxohexanoic acid
CID 101403005
benzyl N-[(2R)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15296014

Frequently Asked Questions

What is the IUPAC name of (7S)-4-amino-5-hydroxy-2,9-dimethyl-7-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-oxodecane-5-sulfonic acid?
The IUPAC name of (7S)-4-amino-5-hydroxy-2,9-dimethyl-7-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-oxodecane-5-sulfonic acid (CID 87967143) is (7S)-4-amino-5-hydroxy-2,9-dimethyl-7-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-oxodecane-5-sulfonic acid.
What is the SMILES notation for (7S)-4-amino-5-hydroxy-2,9-dimethyl-7-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-oxodecane-5-sulfonic acid?
The canonical SMILES for (7S)-4-amino-5-hydroxy-2,9-dimethyl-7-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-oxodecane-5-sulfonic acid is CC(C)CC(N)C(O)(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)S(=O)(=O)O.
What is the InChIKey of (7S)-4-amino-5-hydroxy-2,9-dimethyl-7-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-oxodecane-5-sulfonic acid?
The InChIKey is DWUWQZZVJSNUCC-VYSCMEOUSA-N. The full InChI is InChI=1S/C29H48N4O9S/c1-17(2)13-22(25(34)29(38,43(39,40)41)24(30)15-19(5)6)32-27(36)23(14-18(3)4)33-26(35)20(7)31-28(37)42-16-21-11-9-8-10-12-21/h8-12,17-20,22-24,38H,13-16,30H2,1-7H3,(H,31,37)(H,32,36)(H,33,35)(H,39,40,41)/t20-,22-,23-,24?,29?/m0/s1.
What are the key properties of (7S)-4-amino-5-hydroxy-2,9-dimethyl-7-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-oxodecane-5-sulfonic acid?
(7S)-4-amino-5-hydroxy-2,9-dimethyl-7-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-oxodecane-5-sulfonic acid has a molecular weight of 628.79 g/mol, XLogP of 1.88, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-amino-5-hydroxy-2,9-dimethyl-7-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-oxodecane-5-sulfonic acid is sourced from PubChem (CID 87967143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).