(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride

C32H43ClN4O7 — CID 68625164

About (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride

(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride (PubChem CID 68625164) has the molecular formula C32H43ClN4O7 and a molecular weight of 631.17 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride
• PubChem CID: 68625164
• Molecular Formula: C32H43ClN4O7
• Molecular Weight: 631.17 g/mol
• Exact Mass: 630.28
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride
• SMILES: C=CCOc1ccc(C[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2ccc(OCC=C)cc2)NC(C)=O)C(=O)O)cc1.Cl
• InChI: InChI=1S/C32H42N4O7.ClH/c1-4-18-42-25-13-9-23(10-14-25)20-28(34-22(3)37)31(39)35-27(8-6-7-17-33)30(38)36-29(32(40)41)21-24-11-15-26(16-12-24)43-19-5-2;/h4-5,9-16,27-29H,1-2,6-8,17-21,33H2,3H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41);1H/t27-,28+,29+;/m1./s1
• InChIKey: SKSRKXCYNJBORU-BYDHVZBUSA-N
• XLogP: 2.71
• TPSA: 169.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.17
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride (CID 68625164) is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride is C=CCOc1ccc(C[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2ccc(OCC=C)cc2)NC(C)=O)C(=O)O)cc1.Cl.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride?

The InChIKey is SKSRKXCYNJBORU-BYDHVZBUSA-N. The full InChI is InChI=1S/C32H42N4O7.ClH/c1-4-18-42-25-13-9-23(10-14-25)20-28(34-22(3)37)31(39)35-27(8-6-7-17-33)30(38)36-29(32(40)41)21-24-11-15-26(16-12-24)43-19-5-2;/h4-5,9-16,27-29H,1-2,6-8,17-21,33H2,3H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41);1H/t27-,28+,29+;/m1./s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride?

(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride has a molecular weight of 631.17 g/mol, XLogP of 2.71, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 68625164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).