4-amino-N-[2-[[1-[[4-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide

C39H51N5O8S — CID 70009839

About 4-amino-N-[2-[[1-[[4-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide

4-amino-N-[2-[[1-[[4-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 70009839) has the molecular formula C39H51N5O8S and a molecular weight of 749.93 g/mol. Its IUPAC name is 4-amino-N-[2-[[1-[[4-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[[1-[[4-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide
• PubChem CID: 70009839
• Molecular Formula: C39H51N5O8S
• Molecular Weight: 749.93 g/mol
• Exact Mass: 749.35
• IUPAC Name: 4-amino-N-[2-[[1-[[4-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)c1ccc(N)cc1)C(C)(C)C)S(=O)(=O)C1=COC(Cc2ccccc2)O1
• InChI: InChI=1S/C39H51N5O8S/c1-26(2)23-44(53(49,50)35-25-51-34(52-35)21-28-14-10-7-11-15-28)24-32(45)31(20-27-12-8-6-9-13-27)42-38(48)36(39(3,4)5)43-33(46)22-41-37(47)29-16-18-30(40)19-17-29/h6-19,25-26,31-32,34,36,45H,20-24,40H2,1-5H3,(H,41,47)(H,42,48)(H,43,46)
• InChIKey: CFRPTEXEMXCNQH-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 189.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.93
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[[1-[[4-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 4-amino-N-[2-[[1-[[4-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide (CID 70009839) is 4-amino-N-[2-[[1-[[4-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 4-amino-N-[2-[[1-[[4-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 4-amino-N-[2-[[1-[[4-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)c1ccc(N)cc1)C(C)(C)C)S(=O)(=O)C1=COC(Cc2ccccc2)O1.

What is the InChIKey of 4-amino-N-[2-[[1-[[4-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide?

The InChIKey is CFRPTEXEMXCNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N5O8S/c1-26(2)23-44(53(49,50)35-25-51-34(52-35)21-28-14-10-7-11-15-28)24-32(45)31(20-27-12-8-6-9-13-27)42-38(48)36(39(3,4)5)43-33(46)22-41-37(47)29-16-18-30(40)19-17-29/h6-19,25-26,31-32,34,36,45H,20-24,40H2,1-5H3,(H,41,47)(H,42,48)(H,43,46).

What are the key properties of 4-amino-N-[2-[[1-[[4-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide?

4-amino-N-[2-[[1-[[4-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 749.93 g/mol, XLogP of 3.32, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[[1-[[4-[(2-benzyl-1,3-dioxol-4-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 70009839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).