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

C27H40ClN3O6S — CID 162307639

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

(2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide;hydrochloride (PubChem CID 162307639) has the molecular formula C27H40ClN3O6S and a molecular weight of 570.15 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]-3-methylpentanamide;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]-3-methylpentanamide;hydrochloride
• PubChem CID: 162307639
• Molecular Formula: C27H40ClN3O6S
• Molecular Weight: 570.15 g/mol
• Exact Mass: 569.23
• IUPAC Name: (2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide;hydrochloride
• SMILES: CCC(C)[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/C27H39N3O6S.ClH/c1-5-19(4)26(28)27(32)29-22(13-20-9-7-6-8-10-20)23(31)16-30(15-18(2)3)37(33,34)21-11-12-24-25(14-21)36-17-35-24;/h6-12,14,18-19,22-23,26,31H,5,13,15-17,28H2,1-4H3,(H,29,32);1H/t19?,22-,23+,26-;/m0./s1
• InChIKey: DEAHPOVAVVEDNU-OXRLODTMSA-N
• XLogP: 2.95
• TPSA: 131.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.15
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-3-methylpentanamide;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]-3-methylpentanamide;hydrochloride (CID 162307639) is (2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide;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]-3-methylpentanamide;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]-3-methylpentanamide;hydrochloride is CCC(C)[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]-3-methylpentanamide;hydrochloride?

The InChIKey is DEAHPOVAVVEDNU-OXRLODTMSA-N. The full InChI is InChI=1S/C27H39N3O6S.ClH/c1-5-19(4)26(28)27(32)29-22(13-20-9-7-6-8-10-20)23(31)16-30(15-18(2)3)37(33,34)21-11-12-24-25(14-21)36-17-35-24;/h6-12,14,18-19,22-23,26,31H,5,13,15-17,28H2,1-4H3,(H,29,32);1H/t19?,22-,23+,26-;/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]-3-methylpentanamide;hydrochloride?

(2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide;hydrochloride has a molecular weight of 570.15 g/mol, XLogP of 2.95, 13 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]-3-methylpentanamide;hydrochloride is sourced from PubChem (CID 162307639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).