2-[3-(aminomethyl)-4-[3-oxo-3-[3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]anilino]propyl]phenyl]-2-(3-carbamoylanilino)acetic acid

C35H37N5O6 — CID 174560660

IUPAC2-[3-(aminomethyl)-4-[3-oxo-3-[3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]anilino]propyl]phenyl]-2-(3-carbamoylanilino)acetic acid
SMILESC[C@@H](NC(=O)OCc1ccccc1)c1cccc(NC(=O)CCc2ccc(C(Nc3cccc(C(N)=O)c3)C(=O)O)cc2CN)c1
InChIInChI=1S/C35H37N5O6/c1-22(38-35(45)46-21-23-7-3-2-4-8-23)25-9-5-11-29(18-25)39-31(41)16-15-24-13-14-26(17-28(24)20-36)32(34(43)44)40-30-12-6-10-27(19-30)33(37)42/h2-14,17-19,22,32,40H,15-16,20-21,36H2,1H3,(H2,37,42)(H,38,45)(H,39,41)(H,43,44)/t22-,32?/m1/s1
InChIKeyKBTXSYTZYLWXQF-GFTAOQHMSA-N
MW623.71 g/mol
LogP5.04
Rot. Bonds14

About 2-[3-(aminomethyl)-4-[3-oxo-3-[3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]anilino]propyl]phenyl]-2-(3-carbamoylanilino)acetic acid

2-[3-(aminomethyl)-4-[3-oxo-3-[3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]anilino]propyl]phenyl]-2-(3-carbamoylanilino)acetic acid (PubChem CID 174560660) has the molecular formula C35H37N5O6 and a molecular weight of 623.71 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-[3-oxo-3-[3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]anilino]propyl]phenyl]-2-(3-carbamoylanilino)acetic acid.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-[3-oxo-3-[3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]anilino]propyl]phenyl]-2-(3-carbamoylanilino)acetic acid
PubChem CID174560660
Molecular FormulaC35H37N5O6
Molecular Weight623.71 g/mol
Exact Mass623.27
IUPAC Name2-[3-(aminomethyl)-4-[3-oxo-3-[3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]anilino]propyl]phenyl]-2-(3-carbamoylanilino)acetic acid
SMILESC[C@@H](NC(=O)OCc1ccccc1)c1cccc(NC(=O)CCc2ccc(C(Nc3cccc(C(N)=O)c3)C(=O)O)cc2CN)c1
InChIInChI=1S/C35H37N5O6/c1-22(38-35(45)46-21-23-7-3-2-4-8-23)25-9-5-11-29(18-25)39-31(41)16-15-24-13-14-26(17-28(24)20-36)32(34(43)44)40-30-12-6-10-27(19-30)33(37)42/h2-14,17-19,22,32,40H,15-16,20-21,36H2,1H3,(H2,37,42)(H,38,45)(H,39,41)(H,43,44)/t22-,32?/m1/s1
InChIKeyKBTXSYTZYLWXQF-GFTAOQHMSA-N
XLogP5.04
TPSA185.87 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.71
LogP ≤ 55.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate
CID 55837379
2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid
CID 71167523
benzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate
CID 141350707
2-[3-(1-amino-2-oxo-2-phenylmethoxyethyl)anilino]-2-phenylacetic acid
CID 174410898
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 112765575
N-[1-(3-acetamidophenyl)ethyl]-3-(2-aminophenyl)propanamide
CID 120608696
benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 9209593
3-[[2-[3-(1-phenylethylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54842211
2-methoxyethyl 4-oxo-4-[3-(1-phenylethylcarbamoyl)anilino]butanoate
CID 43877852
N-[3-[(1S)-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]ethyl]phenyl]benzamide
CID 51725330
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-[3-oxo-3-[3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]anilino]propyl]phenyl]-2-(3-carbamoylanilino)acetic acid?
The IUPAC name of 2-[3-(aminomethyl)-4-[3-oxo-3-[3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]anilino]propyl]phenyl]-2-(3-carbamoylanilino)acetic acid (CID 174560660) is 2-[3-(aminomethyl)-4-[3-oxo-3-[3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]anilino]propyl]phenyl]-2-(3-carbamoylanilino)acetic acid.
What is the SMILES notation for 2-[3-(aminomethyl)-4-[3-oxo-3-[3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]anilino]propyl]phenyl]-2-(3-carbamoylanilino)acetic acid?
The canonical SMILES for 2-[3-(aminomethyl)-4-[3-oxo-3-[3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]anilino]propyl]phenyl]-2-(3-carbamoylanilino)acetic acid is C[C@@H](NC(=O)OCc1ccccc1)c1cccc(NC(=O)CCc2ccc(C(Nc3cccc(C(N)=O)c3)C(=O)O)cc2CN)c1.
What is the InChIKey of 2-[3-(aminomethyl)-4-[3-oxo-3-[3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]anilino]propyl]phenyl]-2-(3-carbamoylanilino)acetic acid?
The InChIKey is KBTXSYTZYLWXQF-GFTAOQHMSA-N. The full InChI is InChI=1S/C35H37N5O6/c1-22(38-35(45)46-21-23-7-3-2-4-8-23)25-9-5-11-29(18-25)39-31(41)16-15-24-13-14-26(17-28(24)20-36)32(34(43)44)40-30-12-6-10-27(19-30)33(37)42/h2-14,17-19,22,32,40H,15-16,20-21,36H2,1H3,(H2,37,42)(H,38,45)(H,39,41)(H,43,44)/t22-,32?/m1/s1.
What are the key properties of 2-[3-(aminomethyl)-4-[3-oxo-3-[3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]anilino]propyl]phenyl]-2-(3-carbamoylanilino)acetic acid?
2-[3-(aminomethyl)-4-[3-oxo-3-[3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]anilino]propyl]phenyl]-2-(3-carbamoylanilino)acetic acid has a molecular weight of 623.71 g/mol, XLogP of 5.04, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-[3-oxo-3-[3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]anilino]propyl]phenyl]-2-(3-carbamoylanilino)acetic acid is sourced from PubChem (CID 174560660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).