(2S)-2-[[(2R)-2-[(3,5-dimethoxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C30H31N3O6 — CID 67675254

IUPAC(2S)-2-[[(2R)-2-[(3,5-dimethoxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1cc(OC)cc(C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIInChI=1S/C30H31N3O6/c1-33(29(35)20-14-22(38-2)17-23(15-20)39-3)27(13-19-9-5-4-6-10-19)28(34)32-26(30(36)37)16-21-18-31-25-12-8-7-11-24(21)25/h4-12,14-15,17-18,26-27,31H,13,16H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+/m0/s1
InChIKeyAIYVBENQMCWDON-RRPNLBNLSA-N
MW529.59 g/mol
LogP3.68
Rot. Bonds11

About (2S)-2-[[(2R)-2-[(3,5-dimethoxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2R)-2-[(3,5-dimethoxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 67675254) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[(3,5-dimethoxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[(3,5-dimethoxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID67675254
Molecular FormulaC30H31N3O6
Molecular Weight529.59 g/mol
Exact Mass529.22
IUPAC Name(2S)-2-[[(2R)-2-[(3,5-dimethoxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1cc(OC)cc(C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIInChI=1S/C30H31N3O6/c1-33(29(35)20-14-22(38-2)17-23(15-20)39-3)27(13-19-9-5-4-6-10-19)28(34)32-26(30(36)37)16-21-18-31-25-12-8-7-11-24(21)25/h4-12,14-15,17-18,26-27,31H,13,16H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+/m0/s1
InChIKeyAIYVBENQMCWDON-RRPNLBNLSA-N
XLogP3.68
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67674645
(2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18663490
(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 54500127
methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 22880649
N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide
CID 174366547
N-[(2S)-1-[[(2S)-1-(butylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-3,5-dimethoxy-N-methylbenzamide
CID 70096161
(2S)-2-[[(2R)-2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67674610
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18663387
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174791957
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18221172
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[(3,5-dimethoxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[(3,5-dimethoxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 67675254) is (2S)-2-[[(2R)-2-[(3,5-dimethoxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[(3,5-dimethoxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[(3,5-dimethoxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is COc1cc(OC)cc(C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[(2R)-2-[(3,5-dimethoxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is AIYVBENQMCWDON-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-33(29(35)20-14-22(38-2)17-23(15-20)39-3)27(13-19-9-5-4-6-10-19)28(34)32-26(30(36)37)16-21-18-31-25-12-8-7-11-24(21)25/h4-12,14-15,17-18,26-27,31H,13,16H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[(3,5-dimethoxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2R)-2-[(3,5-dimethoxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 529.59 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[(3,5-dimethoxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 67675254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).