(2S)-2-[[(2R)-2,6-diaminohexanoyl]-(1-oxo-4-phenylbut-1-en-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride

C27H33ClN4O4 — CID 87353306

About (2S)-2-[[(2R)-2,6-diaminohexanoyl]-(1-oxo-4-phenylbut-1-en-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride

(2S)-2-[[(2R)-2,6-diaminohexanoyl]-(1-oxo-4-phenylbut-1-en-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride (PubChem CID 87353306) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2,6-diaminohexanoyl]-(1-oxo-4-phenylbut-1-en-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2,6-diaminohexanoyl]-(1-oxo-4-phenylbut-1-en-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride
• PubChem CID: 87353306
• Molecular Formula: C27H33ClN4O4
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.22
• IUPAC Name: (2S)-2-[[(2R)-2,6-diaminohexanoyl]-(1-oxo-4-phenylbut-1-en-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride
• SMILES: Cl.NCCCC[C@@H](N)C(=O)N(C(=C=O)CCc1ccccc1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C27H32N4O4.ClH/c28-15-7-6-11-23(29)26(33)31(21(18-32)14-13-19-8-2-1-3-9-19)25(27(34)35)16-20-17-30-24-12-5-4-10-22(20)24;/h1-5,8-10,12,17,23,25,30H,6-7,11,13-16,28-29H2,(H,34,35);1H/t23-,25+;/m1./s1
• InChIKey: HMECECLWGLRWAD-BUDDBBPTSA-N
• XLogP: 3.22
• TPSA: 142.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2,6-diaminohexanoyl]-(1-oxo-4-phenylbut-1-en-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride?

The IUPAC name of (2S)-2-[[(2R)-2,6-diaminohexanoyl]-(1-oxo-4-phenylbut-1-en-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride (CID 87353306) is (2S)-2-[[(2R)-2,6-diaminohexanoyl]-(1-oxo-4-phenylbut-1-en-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride.

What is the SMILES notation for (2S)-2-[[(2R)-2,6-diaminohexanoyl]-(1-oxo-4-phenylbut-1-en-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride?

The canonical SMILES for (2S)-2-[[(2R)-2,6-diaminohexanoyl]-(1-oxo-4-phenylbut-1-en-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride is Cl.NCCCC[C@@H](N)C(=O)N(C(=C=O)CCc1ccccc1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2,6-diaminohexanoyl]-(1-oxo-4-phenylbut-1-en-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride?

The InChIKey is HMECECLWGLRWAD-BUDDBBPTSA-N. The full InChI is InChI=1S/C27H32N4O4.ClH/c28-15-7-6-11-23(29)26(33)31(21(18-32)14-13-19-8-2-1-3-9-19)25(27(34)35)16-20-17-30-24-12-5-4-10-22(20)24;/h1-5,8-10,12,17,23,25,30H,6-7,11,13-16,28-29H2,(H,34,35);1H/t23-,25+;/m1./s1.

What are the key properties of (2S)-2-[[(2R)-2,6-diaminohexanoyl]-(1-oxo-4-phenylbut-1-en-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride?

(2S)-2-[[(2R)-2,6-diaminohexanoyl]-(1-oxo-4-phenylbut-1-en-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride has a molecular weight of 513.04 g/mol, XLogP of 3.22, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2,6-diaminohexanoyl]-(1-oxo-4-phenylbut-1-en-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 87353306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).