(2S)-2-amino-5-[3-[5-(2-amino-3-methoxy-3-oxopropyl)-3-hydroxy-2-methoxyphenyl]-4-hydroxyphenyl]-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoic acid

C31H35N3O10 — CID 156535105

IUPAC(2S)-2-amino-5-[3-[5-(2-amino-3-methoxy-3-oxopropyl)-3-hydroxy-2-methoxyphenyl]-4-hydroxyphenyl]-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoic acid
SMILESCOC(=O)C(N)Cc1cc(O)c(OC)c(-c2cc(C(C(=O)C[C@H](N)C(=O)O)N(C)C(=O)OCc3ccccc3)ccc2O)c1
InChIInChI=1S/C31H35N3O10/c1-34(31(41)44-16-17-7-5-4-6-8-17)27(25(36)15-22(32)29(38)39)19-9-10-24(35)20(14-19)21-11-18(12-23(33)30(40)43-3)13-26(37)28(21)42-2/h4-11,13-14,22-23,27,35,37H,12,15-16,32-33H2,1-3H3,(H,38,39)/t22-,23?,27?/m0/s1
InChIKeyGNMBLHKJSOUJNR-ABOIVYGLSA-N
MW609.63 g/mol
LogP2.50
Rot. Bonds13

About (2S)-2-amino-5-[3-[5-(2-amino-3-methoxy-3-oxopropyl)-3-hydroxy-2-methoxyphenyl]-4-hydroxyphenyl]-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoic acid

(2S)-2-amino-5-[3-[5-(2-amino-3-methoxy-3-oxopropyl)-3-hydroxy-2-methoxyphenyl]-4-hydroxyphenyl]-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoic acid (PubChem CID 156535105) has the molecular formula C31H35N3O10 and a molecular weight of 609.63 g/mol. Its IUPAC name is (2S)-2-amino-5-[3-[5-(2-amino-3-methoxy-3-oxopropyl)-3-hydroxy-2-methoxyphenyl]-4-hydroxyphenyl]-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[3-[5-(2-amino-3-methoxy-3-oxopropyl)-3-hydroxy-2-methoxyphenyl]-4-hydroxyphenyl]-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoic acid
PubChem CID156535105
Molecular FormulaC31H35N3O10
Molecular Weight609.63 g/mol
Exact Mass609.23
IUPAC Name(2S)-2-amino-5-[3-[5-(2-amino-3-methoxy-3-oxopropyl)-3-hydroxy-2-methoxyphenyl]-4-hydroxyphenyl]-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoic acid
SMILESCOC(=O)C(N)Cc1cc(O)c(OC)c(-c2cc(C(C(=O)C[C@H](N)C(=O)O)N(C)C(=O)OCc3ccccc3)ccc2O)c1
InChIInChI=1S/C31H35N3O10/c1-34(31(41)44-16-17-7-5-4-6-8-17)27(25(36)15-22(32)29(38)39)19-9-10-24(35)20(14-19)21-11-18(12-23(33)30(40)43-3)13-26(37)28(21)42-2/h4-11,13-14,22-23,27,35,37H,12,15-16,32-33H2,1-3H3,(H,38,39)/t22-,23?,27?/m0/s1
InChIKeyGNMBLHKJSOUJNR-ABOIVYGLSA-N
XLogP2.50
TPSA211.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-amino-5-[3-[5-(2-amino-3-methoxy-3-oxopropyl)-3-hydroxy-2-methoxyphenyl]-4-hydroxyphenyl]-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 154620312
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223
methyl (2R,5S)-5-[3-iodo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoate
CID 159944938
benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 70209453
2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664114
2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid
CID 113235741
CID 87647467
CID 87647467
2-(6-methoxy-3-pyridinyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 104985033
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[3-[5-(2-amino-3-methoxy-3-oxopropyl)-3-hydroxy-2-methoxyphenyl]-4-hydroxyphenyl]-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[3-[5-(2-amino-3-methoxy-3-oxopropyl)-3-hydroxy-2-methoxyphenyl]-4-hydroxyphenyl]-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoic acid (CID 156535105) is (2S)-2-amino-5-[3-[5-(2-amino-3-methoxy-3-oxopropyl)-3-hydroxy-2-methoxyphenyl]-4-hydroxyphenyl]-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[3-[5-(2-amino-3-methoxy-3-oxopropyl)-3-hydroxy-2-methoxyphenyl]-4-hydroxyphenyl]-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[3-[5-(2-amino-3-methoxy-3-oxopropyl)-3-hydroxy-2-methoxyphenyl]-4-hydroxyphenyl]-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoic acid is COC(=O)C(N)Cc1cc(O)c(OC)c(-c2cc(C(C(=O)C[C@H](N)C(=O)O)N(C)C(=O)OCc3ccccc3)ccc2O)c1.
What is the InChIKey of (2S)-2-amino-5-[3-[5-(2-amino-3-methoxy-3-oxopropyl)-3-hydroxy-2-methoxyphenyl]-4-hydroxyphenyl]-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoic acid?
The InChIKey is GNMBLHKJSOUJNR-ABOIVYGLSA-N. The full InChI is InChI=1S/C31H35N3O10/c1-34(31(41)44-16-17-7-5-4-6-8-17)27(25(36)15-22(32)29(38)39)19-9-10-24(35)20(14-19)21-11-18(12-23(33)30(40)43-3)13-26(37)28(21)42-2/h4-11,13-14,22-23,27,35,37H,12,15-16,32-33H2,1-3H3,(H,38,39)/t22-,23?,27?/m0/s1.
What are the key properties of (2S)-2-amino-5-[3-[5-(2-amino-3-methoxy-3-oxopropyl)-3-hydroxy-2-methoxyphenyl]-4-hydroxyphenyl]-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoic acid?
(2S)-2-amino-5-[3-[5-(2-amino-3-methoxy-3-oxopropyl)-3-hydroxy-2-methoxyphenyl]-4-hydroxyphenyl]-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoic acid has a molecular weight of 609.63 g/mol, XLogP of 2.50, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[3-[5-(2-amino-3-methoxy-3-oxopropyl)-3-hydroxy-2-methoxyphenyl]-4-hydroxyphenyl]-5-[methyl(phenylmethoxycarbonyl)amino]-4-oxopentanoic acid is sourced from PubChem (CID 156535105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).