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

C32H49ClN4O8S — CID 157218962

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

(2S)-N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 157218962) has the molecular formula C32H49ClN4O8S and a molecular weight of 685.28 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide;hydrochloride
• PubChem CID: 157218962
• Molecular Formula: C32H49ClN4O8S
• Molecular Weight: 685.28 g/mol
• Exact Mass: 684.30
• IUPAC Name: (2S)-N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide;hydrochloride
• SMILES: COCCNCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2)C(C)(C)C.Cl
• InChI: InChI=1S/C32H48N4O8S.ClH/c1-22(2)19-36(45(40,41)24-12-13-27-28(17-24)44-21-43-27)20-26(37)25(16-23-10-8-7-9-11-23)34-31(39)30(32(3,4)5)35-29(38)18-33-14-15-42-6;/h7-13,17,22,25-26,30,33,37H,14-16,18-21H2,1-6H3,(H,34,39)(H,35,38);1H/t25-,26?,30+;/m0./s1
• InChIKey: IDCQZUZWPAFMFV-BMTPYKJMSA-N
• XLogP: 2.34
• TPSA: 155.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.28
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide;hydrochloride (CID 157218962) is (2S)-N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide;hydrochloride.

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

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

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

The InChIKey is IDCQZUZWPAFMFV-BMTPYKJMSA-N. The full InChI is InChI=1S/C32H48N4O8S.ClH/c1-22(2)19-36(45(40,41)24-12-13-27-28(17-24)44-21-43-27)20-26(37)25(16-23-10-8-7-9-11-23)34-31(39)30(32(3,4)5)35-29(38)18-33-14-15-42-6;/h7-13,17,22,25-26,30,33,37H,14-16,18-21H2,1-6H3,(H,34,39)(H,35,38);1H/t25-,26?,30+;/m0./s1.

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

(2S)-N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 685.28 g/mol, XLogP of 2.34, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 157218962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).