4-[[5-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-2-oxopentyl]amino]-4-oxobutanoic acid

C39H51F2N5O6S — CID 158278716

About 4-[[5-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-2-oxopentyl]amino]-4-oxobutanoic acid

4-[[5-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-2-oxopentyl]amino]-4-oxobutanoic acid (PubChem CID 158278716) has the molecular formula C39H51F2N5O6S and a molecular weight of 755.93 g/mol. Its IUPAC name is 4-[[5-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-2-oxopentyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[5-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-2-oxopentyl]amino]-4-oxobutanoic acid
• PubChem CID: 158278716
• Molecular Formula: C39H51F2N5O6S
• Molecular Weight: 755.93 g/mol
• Exact Mass: 755.35
• IUPAC Name: 4-[[5-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-2-oxopentyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCCC(=O)NCCCC(=O)CNC(=O)CCC(=O)O
• InChI: InChI=1S/C39H51F2N5O6S/c1-39(2,3)38(33-21-28(31-22-29(40)12-13-32(31)41)25-45(33)24-27-9-5-4-6-10-27)46(19-8-17-42)36(50)26-53-20-16-35(49)43-18-7-11-30(47)23-44-34(48)14-15-37(51)52/h4-6,9-10,12-13,21-22,25,38H,7-8,11,14-20,23-24,26,42H2,1-3H3,(H,43,49)(H,44,48)(H,51,52)/t38-/m0/s1
• InChIKey: BRIPXGYRIXHPRU-LHEWISCISA-N
• XLogP: 5.32
• TPSA: 163.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.93
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-2-oxopentyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[5-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-2-oxopentyl]amino]-4-oxobutanoic acid (CID 158278716) is 4-[[5-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-2-oxopentyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[5-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-2-oxopentyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[5-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-2-oxopentyl]amino]-4-oxobutanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCCC(=O)NCCCC(=O)CNC(=O)CCC(=O)O.

What is the InChIKey of 4-[[5-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-2-oxopentyl]amino]-4-oxobutanoic acid?

The InChIKey is BRIPXGYRIXHPRU-LHEWISCISA-N. The full InChI is InChI=1S/C39H51F2N5O6S/c1-39(2,3)38(33-21-28(31-22-29(40)12-13-32(31)41)25-45(33)24-27-9-5-4-6-10-27)46(19-8-17-42)36(50)26-53-20-16-35(49)43-18-7-11-30(47)23-44-34(48)14-15-37(51)52/h4-6,9-10,12-13,21-22,25,38H,7-8,11,14-20,23-24,26,42H2,1-3H3,(H,43,49)(H,44,48)(H,51,52)/t38-/m0/s1.

What are the key properties of 4-[[5-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-2-oxopentyl]amino]-4-oxobutanoic acid?

4-[[5-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-2-oxopentyl]amino]-4-oxobutanoic acid has a molecular weight of 755.93 g/mol, XLogP of 5.32, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-2-oxopentyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 158278716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).