(2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]hex-4-ynamide;hydrochloride

C27H36ClN3O6S — CID 161327142

About (2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]hex-4-ynamide;hydrochloride

(2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]hex-4-ynamide;hydrochloride (PubChem CID 161327142) has the molecular formula C27H36ClN3O6S and a molecular weight of 566.12 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]hex-4-ynamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]hex-4-ynamide;hydrochloride
• PubChem CID: 161327142
• Molecular Formula: C27H36ClN3O6S
• Molecular Weight: 566.12 g/mol
• Exact Mass: 565.20
• IUPAC Name: (2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]hex-4-ynamide;hydrochloride
• SMILES: CC#CC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C27H35N3O6S.ClH/c1-4-5-11-22(28)27(32)29-23(14-20-9-7-6-8-10-20)24(31)17-30(16-19(2)3)37(33,34)21-12-13-25-26(15-21)36-18-35-25;/h6-10,12-13,15,19,22-24,31H,11,14,16-18,28H2,1-3H3,(H,29,32);1H/t22-,23-,24+;/m0./s1
• InChIKey: JVKCDZVUJDRRNS-LIBFECIDSA-N
• XLogP: 2.31
• TPSA: 131.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.12
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]hex-4-ynamide;hydrochloride?

The IUPAC name of (2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]hex-4-ynamide;hydrochloride (CID 161327142) is (2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]hex-4-ynamide;hydrochloride.

What is the SMILES notation for (2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]hex-4-ynamide;hydrochloride?

The canonical SMILES for (2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]hex-4-ynamide;hydrochloride is CC#CC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.Cl.

What is the InChIKey of (2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]hex-4-ynamide;hydrochloride?

The InChIKey is JVKCDZVUJDRRNS-LIBFECIDSA-N. The full InChI is InChI=1S/C27H35N3O6S.ClH/c1-4-5-11-22(28)27(32)29-23(14-20-9-7-6-8-10-20)24(31)17-30(16-19(2)3)37(33,34)21-12-13-25-26(15-21)36-18-35-25;/h6-10,12-13,15,19,22-24,31H,11,14,16-18,28H2,1-3H3,(H,29,32);1H/t22-,23-,24+;/m0./s1.

What are the key properties of (2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]hex-4-ynamide;hydrochloride?

(2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]hex-4-ynamide;hydrochloride has a molecular weight of 566.12 g/mol, XLogP of 2.31, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]hex-4-ynamide;hydrochloride is sourced from PubChem (CID 161327142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).