(2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide

C30H44N4O7S — CID 11767221

About (2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide

(2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide (PubChem CID 11767221) has the molecular formula C30H44N4O7S and a molecular weight of 606.76 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide
• PubChem CID: 11767221
• Molecular Formula: C30H44N4O7S
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.30
• IUPAC Name: (2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide
• SMILES: CNC[14C](=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2)C(C)(C)C
• InChI: InChI=1S/C30H44N4O7S/c1-20(2)17-34(42(38,39)22-12-13-25-26(15-22)41-19-40-25)18-24(35)23(14-21-10-8-7-9-11-21)32-29(37)28(30(3,4)5)33-27(36)16-31-6/h7-13,15,20,23-24,28,31,35H,14,16-19H2,1-6H3,(H,32,37)(H,33,36)/t23-,24+,28+/m0/s1/i27+2
• InChIKey: AVXHABVCWLLTKV-LEAUFZNSSA-N
• XLogP: 1.90
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide (CID 11767221) is (2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide is CNC[14C](=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2)C(C)(C)C.

What is the InChIKey of (2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide?

The InChIKey is AVXHABVCWLLTKV-LEAUFZNSSA-N. The full InChI is InChI=1S/C30H44N4O7S/c1-20(2)17-34(42(38,39)22-12-13-25-26(15-22)41-19-40-25)18-24(35)23(14-21-10-8-7-9-11-21)32-29(37)28(30(3,4)5)33-27(36)16-31-6/h7-13,15,20,23-24,28,31,35H,14,16-19H2,1-6H3,(H,32,37)(H,33,36)/t23-,24+,28+/m0/s1/i27+2.

What are the key properties of (2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide?

(2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide has a molecular weight of 606.76 g/mol, XLogP of 1.90, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide is sourced from PubChem (CID 11767221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).