N-[4-[(7-amino-6-methylnaphthalen-2-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3-methyl-3-methylsulfanylbutanamide

C42H54FN5O5S2 — CID 20828450

About N-[4-[(7-amino-6-methylnaphthalen-2-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3-methyl-3-methylsulfanylbutanamide

N-[4-[(7-amino-6-methylnaphthalen-2-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3-methyl-3-methylsulfanylbutanamide (PubChem CID 20828450) has the molecular formula C42H54FN5O5S2 and a molecular weight of 792.06 g/mol. Its IUPAC name is N-[4-[(7-amino-6-methylnaphthalen-2-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3-methyl-3-methylsulfanylbutanamide.

Molecular Properties

• Compound Name: N-[4-[(7-amino-6-methylnaphthalen-2-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3-methyl-3-methylsulfanylbutanamide
• PubChem CID: 20828450
• Molecular Formula: C42H54FN5O5S2
• Molecular Weight: 792.06 g/mol
• Exact Mass: 791.36
• IUPAC Name: N-[4-[(7-amino-6-methylnaphthalen-2-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3-methyl-3-methylsulfanylbutanamide
• SMILES: CSC(C)(C)C(NC(=O)CNC1(c2cccc(F)c2)CC1)C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c1ccc2cc(C)c(N)cc2c1
• InChI: InChI=1S/C42H54FN5O5S2/c1-27(2)25-48(55(52,53)34-16-15-30-19-28(3)35(44)22-31(30)21-34)26-37(49)36(20-29-11-8-7-9-12-29)46-40(51)39(41(4,5)54-6)47-38(50)24-45-42(17-18-42)32-13-10-14-33(43)23-32/h7-16,19,21-23,27,36-37,39,45,49H,17-18,20,24-26,44H2,1-6H3,(H,46,51)(H,47,50)
• InChIKey: SFKBYFOILLXYPO-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 153.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.06
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-amino-6-methylnaphthalen-2-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3-methyl-3-methylsulfanylbutanamide?

The IUPAC name of N-[4-[(7-amino-6-methylnaphthalen-2-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3-methyl-3-methylsulfanylbutanamide (CID 20828450) is N-[4-[(7-amino-6-methylnaphthalen-2-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3-methyl-3-methylsulfanylbutanamide.

What is the SMILES notation for N-[4-[(7-amino-6-methylnaphthalen-2-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3-methyl-3-methylsulfanylbutanamide?

The canonical SMILES for N-[4-[(7-amino-6-methylnaphthalen-2-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3-methyl-3-methylsulfanylbutanamide is CSC(C)(C)C(NC(=O)CNC1(c2cccc(F)c2)CC1)C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c1ccc2cc(C)c(N)cc2c1.

What is the InChIKey of N-[4-[(7-amino-6-methylnaphthalen-2-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3-methyl-3-methylsulfanylbutanamide?

The InChIKey is SFKBYFOILLXYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54FN5O5S2/c1-27(2)25-48(55(52,53)34-16-15-30-19-28(3)35(44)22-31(30)21-34)26-37(49)36(20-29-11-8-7-9-12-29)46-40(51)39(41(4,5)54-6)47-38(50)24-45-42(17-18-42)32-13-10-14-33(43)23-32/h7-16,19,21-23,27,36-37,39,45,49H,17-18,20,24-26,44H2,1-6H3,(H,46,51)(H,47,50).

What are the key properties of N-[4-[(7-amino-6-methylnaphthalen-2-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3-methyl-3-methylsulfanylbutanamide?

N-[4-[(7-amino-6-methylnaphthalen-2-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3-methyl-3-methylsulfanylbutanamide has a molecular weight of 792.06 g/mol, XLogP of 5.51, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(7-amino-6-methylnaphthalen-2-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3-methyl-3-methylsulfanylbutanamide is sourced from PubChem (CID 20828450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).