(2S)-2-(2-chloro-N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]anilino)-3-(1H-indol-3-yl)propanoic acid

C30H30ClN3O4 — CID 18663391

IUPAC(2S)-2-(2-chloro-N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]anilino)-3-(1H-indol-3-yl)propanoic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](C)C(=O)N(c2ccccc2Cl)[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIInChI=1S/C30H30ClN3O4/c1-18-13-19(2)15-21(14-18)29(36)33(4)20(3)28(35)34(26-12-8-6-10-24(26)31)27(30(37)38)16-22-17-32-25-11-7-5-9-23(22)25/h5-15,17,20,27,32H,16H2,1-4H3,(H,37,38)/t20-,27-/m0/s1
InChIKeyITEPHNIWIWGCAT-DCFHFQCYSA-N
MW532.04 g/mol
LogP5.63
Rot. Bonds8

About (2S)-2-(2-chloro-N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]anilino)-3-(1H-indol-3-yl)propanoic acid

(2S)-2-(2-chloro-N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]anilino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18663391) has the molecular formula C30H30ClN3O4 and a molecular weight of 532.04 g/mol. Its IUPAC name is (2S)-2-(2-chloro-N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]anilino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-chloro-N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]anilino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID18663391
Molecular FormulaC30H30ClN3O4
Molecular Weight532.04 g/mol
Exact Mass531.19
IUPAC Name(2S)-2-(2-chloro-N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]anilino)-3-(1H-indol-3-yl)propanoic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](C)C(=O)N(c2ccccc2Cl)[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIInChI=1S/C30H30ClN3O4/c1-18-13-19(2)15-21(14-18)29(36)33(4)20(3)28(35)34(26-12-8-6-10-24(26)31)27(30(37)38)16-22-17-32-25-11-7-5-9-23(22)25/h5-15,17,20,27,32H,16H2,1-4H3,(H,37,38)/t20-,27-/m0/s1
InChIKeyITEPHNIWIWGCAT-DCFHFQCYSA-N
XLogP5.63
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid
CID 18663510
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid
CID 18663393
N-[(2S)-1-(N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-4-phenylanilino)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 18663417
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 70091414
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67674645
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18663387
(2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18663490
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70093660
methyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 144886485
methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 22880649

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]anilino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-(2-chloro-N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]anilino)-3-(1H-indol-3-yl)propanoic acid (CID 18663391) is (2S)-2-(2-chloro-N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]anilino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(2-chloro-N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]anilino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-(2-chloro-N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]anilino)-3-(1H-indol-3-yl)propanoic acid is Cc1cc(C)cc(C(=O)N(C)[C@@H](C)C(=O)N(c2ccccc2Cl)[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1.
What is the InChIKey of (2S)-2-(2-chloro-N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]anilino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is ITEPHNIWIWGCAT-DCFHFQCYSA-N. The full InChI is InChI=1S/C30H30ClN3O4/c1-18-13-19(2)15-21(14-18)29(36)33(4)20(3)28(35)34(26-12-8-6-10-24(26)31)27(30(37)38)16-22-17-32-25-11-7-5-9-23(22)25/h5-15,17,20,27,32H,16H2,1-4H3,(H,37,38)/t20-,27-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]anilino)-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-(2-chloro-N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]anilino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 532.04 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]anilino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18663391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).