3-[[4-(N-[(2S)-2-acetamido-6-(phenylmethoxycarbonylamino)hexanoyl]anilino)-2-phenylbenzoyl]amino]benzoic acid

C42H40N4O7 — CID 70212162

IUPAC3-[[4-(N-[(2S)-2-acetamido-6-(phenylmethoxycarbonylamino)hexanoyl]anilino)-2-phenylbenzoyl]amino]benzoic acid
SMILESCC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N(c1ccccc1)c1ccc(C(=O)Nc2cccc(C(=O)O)c2)c(-c2ccccc2)c1
InChIInChI=1S/C42H40N4O7/c1-29(47)44-38(22-11-12-25-43-42(52)53-28-30-14-5-2-6-15-30)40(49)46(34-20-9-4-10-21-34)35-23-24-36(37(27-35)31-16-7-3-8-17-31)39(48)45-33-19-13-18-32(26-33)41(50)51/h2-10,13-21,23-24,26-27,38H,11-12,22,25,28H2,1H3,(H,43,52)(H,44,47)(H,45,48)(H,50,51)/t38-/m0/s1
InChIKeyFWGNMOUIHKBDRS-LHEWISCISA-N
MW712.80 g/mol
LogP7.57
Rot. Bonds15

About 3-[[4-(N-[(2S)-2-acetamido-6-(phenylmethoxycarbonylamino)hexanoyl]anilino)-2-phenylbenzoyl]amino]benzoic acid

3-[[4-(N-[(2S)-2-acetamido-6-(phenylmethoxycarbonylamino)hexanoyl]anilino)-2-phenylbenzoyl]amino]benzoic acid (PubChem CID 70212162) has the molecular formula C42H40N4O7 and a molecular weight of 712.80 g/mol. Its IUPAC name is 3-[[4-(N-[(2S)-2-acetamido-6-(phenylmethoxycarbonylamino)hexanoyl]anilino)-2-phenylbenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(N-[(2S)-2-acetamido-6-(phenylmethoxycarbonylamino)hexanoyl]anilino)-2-phenylbenzoyl]amino]benzoic acid
PubChem CID70212162
Molecular FormulaC42H40N4O7
Molecular Weight712.80 g/mol
Exact Mass712.29
IUPAC Name3-[[4-(N-[(2S)-2-acetamido-6-(phenylmethoxycarbonylamino)hexanoyl]anilino)-2-phenylbenzoyl]amino]benzoic acid
SMILESCC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N(c1ccccc1)c1ccc(C(=O)Nc2cccc(C(=O)O)c2)c(-c2ccccc2)c1
InChIInChI=1S/C42H40N4O7/c1-29(47)44-38(22-11-12-25-43-42(52)53-28-30-14-5-2-6-15-30)40(49)46(34-20-9-4-10-21-34)35-23-24-36(37(27-35)31-16-7-3-8-17-31)39(48)45-33-19-13-18-32(26-33)41(50)51/h2-10,13-21,23-24,26-27,38H,11-12,22,25,28H2,1H3,(H,43,52)(H,44,47)(H,45,48)(H,50,51)/t38-/m0/s1
InChIKeyFWGNMOUIHKBDRS-LHEWISCISA-N
XLogP7.57
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.80
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[4-(N-[(2S)-2-acetamido-6-(phenylmethoxycarbonylamino)hexanoyl]anilino)-2-phenylbenzoyl]amino]benzoic acid with MolForge

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Related Compounds

benzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate
CID 86279149
4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide
CID 10151955
2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid
CID 166903633
benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 70792386
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid
CID 138585730
3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 100966642
(2S)-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 67122735
benzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate
CID 55837379
5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid
CID 88957246
(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid
CID 45033062
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid
CID 10239207

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(N-[(2S)-2-acetamido-6-(phenylmethoxycarbonylamino)hexanoyl]anilino)-2-phenylbenzoyl]amino]benzoic acid?
The IUPAC name of 3-[[4-(N-[(2S)-2-acetamido-6-(phenylmethoxycarbonylamino)hexanoyl]anilino)-2-phenylbenzoyl]amino]benzoic acid (CID 70212162) is 3-[[4-(N-[(2S)-2-acetamido-6-(phenylmethoxycarbonylamino)hexanoyl]anilino)-2-phenylbenzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(N-[(2S)-2-acetamido-6-(phenylmethoxycarbonylamino)hexanoyl]anilino)-2-phenylbenzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(N-[(2S)-2-acetamido-6-(phenylmethoxycarbonylamino)hexanoyl]anilino)-2-phenylbenzoyl]amino]benzoic acid is CC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N(c1ccccc1)c1ccc(C(=O)Nc2cccc(C(=O)O)c2)c(-c2ccccc2)c1.
What is the InChIKey of 3-[[4-(N-[(2S)-2-acetamido-6-(phenylmethoxycarbonylamino)hexanoyl]anilino)-2-phenylbenzoyl]amino]benzoic acid?
The InChIKey is FWGNMOUIHKBDRS-LHEWISCISA-N. The full InChI is InChI=1S/C42H40N4O7/c1-29(47)44-38(22-11-12-25-43-42(52)53-28-30-14-5-2-6-15-30)40(49)46(34-20-9-4-10-21-34)35-23-24-36(37(27-35)31-16-7-3-8-17-31)39(48)45-33-19-13-18-32(26-33)41(50)51/h2-10,13-21,23-24,26-27,38H,11-12,22,25,28H2,1H3,(H,43,52)(H,44,47)(H,45,48)(H,50,51)/t38-/m0/s1.
What are the key properties of 3-[[4-(N-[(2S)-2-acetamido-6-(phenylmethoxycarbonylamino)hexanoyl]anilino)-2-phenylbenzoyl]amino]benzoic acid?
3-[[4-(N-[(2S)-2-acetamido-6-(phenylmethoxycarbonylamino)hexanoyl]anilino)-2-phenylbenzoyl]amino]benzoic acid has a molecular weight of 712.80 g/mol, XLogP of 7.57, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(N-[(2S)-2-acetamido-6-(phenylmethoxycarbonylamino)hexanoyl]anilino)-2-phenylbenzoyl]amino]benzoic acid is sourced from PubChem (CID 70212162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).