2-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]ethylcarbamoyl]-3-methyl-1H-indole-5-carboxylic acid;hydrochloride

C24H26ClN5O4 — CID 53358911

IUPAC2-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]ethylcarbamoyl]-3-methyl-1H-indole-5-carboxylic acid;hydrochloride
SMILESCc1c(C(=O)NCCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[nH]c2ccc(C(=O)O)cc12.Cl
InChIInChI=1S/C24H25N5O4.ClH/c1-13-17-10-14(24(32)33)6-7-20(17)29-21(13)23(31)27-9-8-26-22(30)18(25)11-15-12-28-19-5-3-2-4-16(15)19;/h2-7,10,12,18,28-29H,8-9,11,25H2,1H3,(H,26,30)(H,27,31)(H,32,33);1H/t18-;/m0./s1
InChIKeyUIJYNZYWLXVBMN-FERBBOLQSA-N
MW483.96 g/mol
LogP2.49
Rot. Bonds8

About 2-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]ethylcarbamoyl]-3-methyl-1H-indole-5-carboxylic acid;hydrochloride

2-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]ethylcarbamoyl]-3-methyl-1H-indole-5-carboxylic acid;hydrochloride (PubChem CID 53358911) has the molecular formula C24H26ClN5O4 and a molecular weight of 483.96 g/mol. Its IUPAC name is 2-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]ethylcarbamoyl]-3-methyl-1H-indole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]ethylcarbamoyl]-3-methyl-1H-indole-5-carboxylic acid;hydrochloride
PubChem CID53358911
Molecular FormulaC24H26ClN5O4
Molecular Weight483.96 g/mol
Exact Mass483.17
IUPAC Name2-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]ethylcarbamoyl]-3-methyl-1H-indole-5-carboxylic acid;hydrochloride
SMILESCc1c(C(=O)NCCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[nH]c2ccc(C(=O)O)cc12.Cl
InChIInChI=1S/C24H25N5O4.ClH/c1-13-17-10-14(24(32)33)6-7-20(17)29-21(13)23(31)27-9-8-26-22(30)18(25)11-15-12-28-19-5-3-2-4-16(15)19;/h2-7,10,12,18,28-29H,8-9,11,25H2,1H3,(H,26,30)(H,27,31)(H,32,33);1H/t18-;/m0./s1
InChIKeyUIJYNZYWLXVBMN-FERBBOLQSA-N
XLogP2.49
TPSA153.10 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 52.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]ethylcarbamoyl]-3-methyl-1H-indole-5-carboxylic acid;hydrochloride?
The IUPAC name of 2-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]ethylcarbamoyl]-3-methyl-1H-indole-5-carboxylic acid;hydrochloride (CID 53358911) is 2-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]ethylcarbamoyl]-3-methyl-1H-indole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]ethylcarbamoyl]-3-methyl-1H-indole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]ethylcarbamoyl]-3-methyl-1H-indole-5-carboxylic acid;hydrochloride is Cc1c(C(=O)NCCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[nH]c2ccc(C(=O)O)cc12.Cl.
What is the InChIKey of 2-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]ethylcarbamoyl]-3-methyl-1H-indole-5-carboxylic acid;hydrochloride?
The InChIKey is UIJYNZYWLXVBMN-FERBBOLQSA-N. The full InChI is InChI=1S/C24H25N5O4.ClH/c1-13-17-10-14(24(32)33)6-7-20(17)29-21(13)23(31)27-9-8-26-22(30)18(25)11-15-12-28-19-5-3-2-4-16(15)19;/h2-7,10,12,18,28-29H,8-9,11,25H2,1H3,(H,26,30)(H,27,31)(H,32,33);1H/t18-;/m0./s1.
What are the key properties of 2-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]ethylcarbamoyl]-3-methyl-1H-indole-5-carboxylic acid;hydrochloride?
2-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]ethylcarbamoyl]-3-methyl-1H-indole-5-carboxylic acid;hydrochloride has a molecular weight of 483.96 g/mol, XLogP of 2.49, 8 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]ethylcarbamoyl]-3-methyl-1H-indole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 53358911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).