(3S)-N-[(3R)-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N'-[2-(methylamino)acetyl]pentanehydrazide

C30H42F2N4O7S — CID 57113783

About (3S)-N-[(3R)-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N'-[2-(methylamino)acetyl]pentanehydrazide

(3S)-N-[(3R)-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N'-[2-(methylamino)acetyl]pentanehydrazide (PubChem CID 57113783) has the molecular formula C30H42F2N4O7S and a molecular weight of 640.75 g/mol. Its IUPAC name is (3S)-N-[(3R)-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N'-[2-(methylamino)acetyl]pentanehydrazide.

Molecular Properties

• Compound Name: (3S)-N-[(3R)-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N'-[2-(methylamino)acetyl]pentanehydrazide
• PubChem CID: 57113783
• Molecular Formula: C30H42F2N4O7S
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.27
• IUPAC Name: (3S)-N-[(3R)-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N'-[2-(methylamino)acetyl]pentanehydrazide
• SMILES: CC[C@H](C)CC(=O)N(NC(=O)CNC)C(Cc1ccccc1)[C@H](O)CNC(C(C)C)S(=O)(=O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C30H42F2N4O7S/c1-6-20(4)14-28(39)36(35-27(38)18-33-5)23(15-21-10-8-7-9-11-21)24(37)17-34-29(19(2)3)44(40,41)22-12-13-25-26(16-22)43-30(31,32)42-25/h7-13,16,19-20,23-24,29,33-34,37H,6,14-15,17-18H2,1-5H3,(H,35,38)/t20-,23?,24+,29?/m0/s1
• InChIKey: HUXGGBXQWPZOCV-KREUDPNXSA-N
• XLogP: 2.84
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3R)-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N'-[2-(methylamino)acetyl]pentanehydrazide?

The IUPAC name of (3S)-N-[(3R)-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N'-[2-(methylamino)acetyl]pentanehydrazide (CID 57113783) is (3S)-N-[(3R)-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N'-[2-(methylamino)acetyl]pentanehydrazide.

What is the SMILES notation for (3S)-N-[(3R)-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N'-[2-(methylamino)acetyl]pentanehydrazide?

The canonical SMILES for (3S)-N-[(3R)-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N'-[2-(methylamino)acetyl]pentanehydrazide is CC[C@H](C)CC(=O)N(NC(=O)CNC)C(Cc1ccccc1)[C@H](O)CNC(C(C)C)S(=O)(=O)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of (3S)-N-[(3R)-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N'-[2-(methylamino)acetyl]pentanehydrazide?

The InChIKey is HUXGGBXQWPZOCV-KREUDPNXSA-N. The full InChI is InChI=1S/C30H42F2N4O7S/c1-6-20(4)14-28(39)36(35-27(38)18-33-5)23(15-21-10-8-7-9-11-21)24(37)17-34-29(19(2)3)44(40,41)22-12-13-25-26(16-22)43-30(31,32)42-25/h7-13,16,19-20,23-24,29,33-34,37H,6,14-15,17-18H2,1-5H3,(H,35,38)/t20-,23?,24+,29?/m0/s1.

What are the key properties of (3S)-N-[(3R)-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N'-[2-(methylamino)acetyl]pentanehydrazide?

(3S)-N-[(3R)-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N'-[2-(methylamino)acetyl]pentanehydrazide has a molecular weight of 640.75 g/mol, XLogP of 2.84, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3R)-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-N'-[2-(methylamino)acetyl]pentanehydrazide is sourced from PubChem (CID 57113783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).