(4-phenylphenyl)methyl 2-(7-aminoheptanoylamino)-3-(1H-indol-3-yl)propanoate

C31H35N3O3 — CID 10228621

IUPAC(4-phenylphenyl)methyl 2-(7-aminoheptanoylamino)-3-(1H-indol-3-yl)propanoate
SMILESNCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H35N3O3/c32-19-9-2-1-6-14-30(35)34-29(20-26-21-33-28-13-8-7-12-27(26)28)31(36)37-22-23-15-17-25(18-16-23)24-10-4-3-5-11-24/h3-5,7-8,10-13,15-18,21,29,33H,1-2,6,9,14,19-20,22,32H2,(H,34,35)
InChIKeyUVCCCKBFJOCEAF-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.51
Rot. Bonds13

About (4-phenylphenyl)methyl 2-(7-aminoheptanoylamino)-3-(1H-indol-3-yl)propanoate

(4-phenylphenyl)methyl 2-(7-aminoheptanoylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 10228621) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is (4-phenylphenyl)methyl 2-(7-aminoheptanoylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(4-phenylphenyl)methyl 2-(7-aminoheptanoylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID10228621
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name(4-phenylphenyl)methyl 2-(7-aminoheptanoylamino)-3-(1H-indol-3-yl)propanoate
SMILESNCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H35N3O3/c32-19-9-2-1-6-14-30(35)34-29(20-26-21-33-28-13-8-7-12-27(26)28)31(36)37-22-23-15-17-25(18-16-23)24-10-4-3-5-11-24/h3-5,7-8,10-13,15-18,21,29,33H,1-2,6,9,14,19-20,22,32H2,(H,34,35)
InChIKeyUVCCCKBFJOCEAF-UHFFFAOYSA-N
XLogP5.51
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175905278
benzyl (4S)-4-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxopentanoate
CID 70274414
benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate
CID 58248645
benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 141307013
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 23178802
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 166842954
benzyl (2S)-2-[[(2S)-2,6-diaminohexyl]amino]-3-(1H-indol-3-yl)propanoate;[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2,6-diaminohexanoate
CID 161298173
2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 14275203
benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate
CID 6734109

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)methyl 2-(7-aminoheptanoylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (4-phenylphenyl)methyl 2-(7-aminoheptanoylamino)-3-(1H-indol-3-yl)propanoate (CID 10228621) is (4-phenylphenyl)methyl 2-(7-aminoheptanoylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (4-phenylphenyl)methyl 2-(7-aminoheptanoylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (4-phenylphenyl)methyl 2-(7-aminoheptanoylamino)-3-(1H-indol-3-yl)propanoate is NCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl)methyl 2-(7-aminoheptanoylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is UVCCCKBFJOCEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c32-19-9-2-1-6-14-30(35)34-29(20-26-21-33-28-13-8-7-12-27(26)28)31(36)37-22-23-15-17-25(18-16-23)24-10-4-3-5-11-24/h3-5,7-8,10-13,15-18,21,29,33H,1-2,6,9,14,19-20,22,32H2,(H,34,35).
What are the key properties of (4-phenylphenyl)methyl 2-(7-aminoheptanoylamino)-3-(1H-indol-3-yl)propanoate?
(4-phenylphenyl)methyl 2-(7-aminoheptanoylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 497.64 g/mol, XLogP of 5.51, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)methyl 2-(7-aminoheptanoylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 10228621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).