(3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid

C28H36N4O8 — CID 122535324

IUPAC(3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H36N4O8/c1-39-27(37)23(17-24(33)34)31-26(36)22(16-19-10-4-2-5-11-19)30-25(35)21(14-8-9-15-29)32-28(38)40-18-20-12-6-3-7-13-20/h2-7,10-13,21-23H,8-9,14-18,29H2,1H3,(H,30,35)(H,31,36)(H,32,38)(H,33,34)/t21-,22-,23-/m0/s1
InChIKeyVIKFJLNGIUJYJK-VABKMULXSA-N
MW556.62 g/mol
LogP1.27
Rot. Bonds16

About (3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 122535324) has the molecular formula C28H36N4O8 and a molecular weight of 556.62 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID122535324
Molecular FormulaC28H36N4O8
Molecular Weight556.62 g/mol
Exact Mass556.25
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H36N4O8/c1-39-27(37)23(17-24(33)34)31-26(36)22(16-19-10-4-2-5-11-19)30-25(35)21(14-8-9-15-29)32-28(38)40-18-20-12-6-3-7-13-20/h2-7,10-13,21-23H,8-9,14-18,29H2,1H3,(H,30,35)(H,31,36)(H,32,38)(H,33,34)/t21-,22-,23-/m0/s1
InChIKeyVIKFJLNGIUJYJK-VABKMULXSA-N
XLogP1.27
TPSA186.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
benzyl N-[(2S)-6-amino-1-[[(2S)-6-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;dihydrochloride
CID 57398227
benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 73350441
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
methyl (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxohexanoate
CID 175819021
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 102508549
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
CID 18636016
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid (CID 122535324) is (3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is VIKFJLNGIUJYJK-VABKMULXSA-N. The full InChI is InChI=1S/C28H36N4O8/c1-39-27(37)23(17-24(33)34)31-26(36)22(16-19-10-4-2-5-11-19)30-25(35)21(14-8-9-15-29)32-28(38)40-18-20-12-6-3-7-13-20/h2-7,10-13,21-23H,8-9,14-18,29H2,1H3,(H,30,35)(H,31,36)(H,32,38)(H,33,34)/t21-,22-,23-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 556.62 g/mol, XLogP of 1.27, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 122535324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).