(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic acid

C38H38N4O6 — CID 70251658

IUPAC(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic acid
SMILESO=C(O)C[C@@H](CCCc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIInChI=1S/C38H38N4O6/c43-36(44)24-30(10-6-9-27-13-15-28(16-14-27)29-17-19-32(20-18-29)42(47)48)37(45)41-35(23-31-25-40-34-12-5-4-11-33(31)34)38(46)39-22-21-26-7-2-1-3-8-26/h1-5,7-8,11-20,25,30,35,40H,6,9-10,21-24H2,(H,39,46)(H,41,45)(H,43,44)/t30-,35+/m1/s1
InChIKeyKBDIPCXQSWTPRN-BIMVPBQRSA-N
MW646.74 g/mol
LogP6.24
Rot. Bonds16

About (3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic acid

(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic acid (PubChem CID 70251658) has the molecular formula C38H38N4O6 and a molecular weight of 646.74 g/mol. Its IUPAC name is (3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic acid
PubChem CID70251658
Molecular FormulaC38H38N4O6
Molecular Weight646.74 g/mol
Exact Mass646.28
IUPAC Name(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic acid
SMILESO=C(O)C[C@@H](CCCc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIInChI=1S/C38H38N4O6/c43-36(44)24-30(10-6-9-27-13-15-28(16-14-27)29-17-19-32(20-18-29)42(47)48)37(45)41-35(23-31-25-40-34-12-5-4-11-33(31)34)38(46)39-22-21-26-7-2-1-3-8-26/h1-5,7-8,11-20,25,30,35,40H,6,9-10,21-24H2,(H,39,46)(H,41,45)(H,43,44)/t30-,35+/m1/s1
InChIKeyKBDIPCXQSWTPRN-BIMVPBQRSA-N
XLogP6.24
TPSA154.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic 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

methyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate
CID 10505330
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]-N-(2-phenylethyl)propanamide
CID 42701396
(2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 10918400
(4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
CID 166640140
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
6-[4-(4-tert-butylphenyl)phenyl]-3-[ethyl-[[2-(1H-indol-3-yl)-1-phenylethyl]carbamoyl]carbamoyl]hexanoic acid
CID 150591967
N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 111433482
3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide
CID 70159952
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18239593
N-[1-[[2-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide
CID 73315910

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic acid?
The IUPAC name of (3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic acid (CID 70251658) is (3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic acid is O=C(O)C[C@@H](CCCc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1.
What is the InChIKey of (3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic acid?
The InChIKey is KBDIPCXQSWTPRN-BIMVPBQRSA-N. The full InChI is InChI=1S/C38H38N4O6/c43-36(44)24-30(10-6-9-27-13-15-28(16-14-27)29-17-19-32(20-18-29)42(47)48)37(45)41-35(23-31-25-40-34-12-5-4-11-33(31)34)38(46)39-22-21-26-7-2-1-3-8-26/h1-5,7-8,11-20,25,30,35,40H,6,9-10,21-24H2,(H,39,46)(H,41,45)(H,43,44)/t30-,35+/m1/s1.
What are the key properties of (3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic acid?
(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic acid has a molecular weight of 646.74 g/mol, XLogP of 6.24, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamoyl]-6-[4-(4-nitrophenyl)phenyl]hexanoic acid is sourced from PubChem (CID 70251658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).