methyl (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxohexanoate

C31H42N4O8 — CID 175819021

IUPACmethyl (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxohexanoate
SMILESCOC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H42N4O8/c1-20(2)17-25(27(37)30(40)42-3)34-28(38)24(11-7-8-16-32)33-29(39)26(18-21-12-14-23(36)15-13-21)35-31(41)43-19-22-9-5-4-6-10-22/h4-6,9-10,12-15,20,24-26,36H,7-8,11,16-19,32H2,1-3H3,(H,33,39)(H,34,38)(H,35,41)/t24-,25-,26-/m0/s1
InChIKeyRLXRVGVELOLTJF-GSDHBNRESA-N
MW598.70 g/mol
LogP2.12
Rot. Bonds17

About methyl (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxohexanoate

methyl (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxohexanoate (PubChem CID 175819021) has the molecular formula C31H42N4O8 and a molecular weight of 598.70 g/mol. Its IUPAC name is methyl (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxohexanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxohexanoate
PubChem CID175819021
Molecular FormulaC31H42N4O8
Molecular Weight598.70 g/mol
Exact Mass598.30
IUPAC Namemethyl (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxohexanoate
SMILESCOC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H42N4O8/c1-20(2)17-25(27(37)30(40)42-3)34-28(38)24(11-7-8-16-32)33-29(39)26(18-21-12-14-23(36)15-13-21)35-31(41)43-19-22-9-5-4-6-10-22/h4-6,9-10,12-15,20,24-26,36H,7-8,11,16-19,32H2,1-3H3,(H,33,39)(H,34,38)(H,35,41)/t24-,25-,26-/m0/s1
InChIKeyRLXRVGVELOLTJF-GSDHBNRESA-N
XLogP2.12
TPSA186.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 23652148
benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14488967
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 19954246
(3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 122535324
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18306634
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18306924
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18306642
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162645637
(2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
CID 91105412
benzyl N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 141457832
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxohexanoate?
The IUPAC name of methyl (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxohexanoate (CID 175819021) is methyl (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxohexanoate.
What is the SMILES notation for methyl (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxohexanoate?
The canonical SMILES for methyl (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxohexanoate is COC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxohexanoate?
The InChIKey is RLXRVGVELOLTJF-GSDHBNRESA-N. The full InChI is InChI=1S/C31H42N4O8/c1-20(2)17-25(27(37)30(40)42-3)34-28(38)24(11-7-8-16-32)33-29(39)26(18-21-12-14-23(36)15-13-21)35-31(41)43-19-22-9-5-4-6-10-22/h4-6,9-10,12-15,20,24-26,36H,7-8,11,16-19,32H2,1-3H3,(H,33,39)(H,34,38)(H,35,41)/t24-,25-,26-/m0/s1.
What are the key properties of methyl (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxohexanoate?
methyl (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxohexanoate has a molecular weight of 598.70 g/mol, XLogP of 2.12, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxohexanoate is sourced from PubChem (CID 175819021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).