[4-[[(2S)-5-[[5-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methylphenyl]carbamoylamino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3-acetamido-2,2-difluoropropyl)carbamate

C68H86F2N14O11 — CID 139538244

About [4-[[(2S)-5-[[5-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methylphenyl]carbamoylamino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3-acetamido-2,2-difluoropropyl)carbamate

[4-[[(2S)-5-[[5-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methylphenyl]carbamoylamino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3-acetamido-2,2-difluoropropyl)carbamate (PubChem CID 139538244) has the molecular formula C68H86F2N14O11 and a molecular weight of 1313.52 g/mol. Its IUPAC name is [4-[[(2S)-5-[[5-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methylphenyl]carbamoylamino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3-acetamido-2,2-difluoropropyl)carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-[[5-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methylphenyl]carbamoylamino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3-acetamido-2,2-difluoropropyl)carbamate
• PubChem CID: 139538244
• Molecular Formula: C68H86F2N14O11
• Molecular Weight: 1313.52 g/mol
• Exact Mass: 1312.66
• IUPAC Name: [4-[[(2S)-5-[[5-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methylphenyl]carbamoylamino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3-acetamido-2,2-difluoropropyl)carbamate
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C)c(NC(=O)NCCC[C@H](NC(=O)[C@@H](NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)C(=O)Nc5ccc(COC(=O)NCC(F)(F)CNC(C)=O)cc5)c3)CC4)cc2N=C(N)C1
• InChI: InChI=1S/C68H86F2N14O11/c1-7-27-83(28-8-2)65(92)49-32-47-19-20-48(34-56(47)78-57(71)35-49)62(89)77-52-33-50-38-82(30-25-53(50)73-36-52)37-46-16-15-43(5)55(31-46)80-66(93)72-26-12-13-54(79-64(91)61(42(3)4)81-58(86)14-10-9-11-29-84-59(87)23-24-60(84)88)63(90)76-51-21-17-45(18-22-51)39-95-67(94)75-41-68(69,70)40-74-44(6)85/h15-24,31-34,36,42,54,61H,7-14,25-30,35,37-41H2,1-6H3,(H2,71,78)(H,74,85)(H,75,94)(H,76,90)(H,77,89)(H,79,91)(H,81,86)(H2,72,80,93)/t54-,61-/m0/s1
• InChIKey: XKNIIVSWCAEDGM-IETIMUKLSA-N
• XLogP: 7.27
• TPSA: 337.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1313.52
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-[[5-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methylphenyl]carbamoylamino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3-acetamido-2,2-difluoropropyl)carbamate?

The IUPAC name of [4-[[(2S)-5-[[5-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methylphenyl]carbamoylamino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3-acetamido-2,2-difluoropropyl)carbamate (CID 139538244) is [4-[[(2S)-5-[[5-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methylphenyl]carbamoylamino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3-acetamido-2,2-difluoropropyl)carbamate.

What is the SMILES notation for [4-[[(2S)-5-[[5-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methylphenyl]carbamoylamino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3-acetamido-2,2-difluoropropyl)carbamate?

The canonical SMILES for [4-[[(2S)-5-[[5-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methylphenyl]carbamoylamino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3-acetamido-2,2-difluoropropyl)carbamate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C)c(NC(=O)NCCC[C@H](NC(=O)[C@@H](NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)C(=O)Nc5ccc(COC(=O)NCC(F)(F)CNC(C)=O)cc5)c3)CC4)cc2N=C(N)C1.

What is the InChIKey of [4-[[(2S)-5-[[5-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methylphenyl]carbamoylamino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3-acetamido-2,2-difluoropropyl)carbamate?

The InChIKey is XKNIIVSWCAEDGM-IETIMUKLSA-N. The full InChI is InChI=1S/C68H86F2N14O11/c1-7-27-83(28-8-2)65(92)49-32-47-19-20-48(34-56(47)78-57(71)35-49)62(89)77-52-33-50-38-82(30-25-53(50)73-36-52)37-46-16-15-43(5)55(31-46)80-66(93)72-26-12-13-54(79-64(91)61(42(3)4)81-58(86)14-10-9-11-29-84-59(87)23-24-60(84)88)63(90)76-51-21-17-45(18-22-51)39-95-67(94)75-41-68(69,70)40-74-44(6)85/h15-24,31-34,36,42,54,61H,7-14,25-30,35,37-41H2,1-6H3,(H2,71,78)(H,74,85)(H,75,94)(H,76,90)(H,77,89)(H,79,91)(H,81,86)(H2,72,80,93)/t54-,61-/m0/s1.

What are the key properties of [4-[[(2S)-5-[[5-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methylphenyl]carbamoylamino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3-acetamido-2,2-difluoropropyl)carbamate?

[4-[[(2S)-5-[[5-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methylphenyl]carbamoylamino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3-acetamido-2,2-difluoropropyl)carbamate has a molecular weight of 1313.52 g/mol, XLogP of 7.27, 32 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-[[5-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]-2-methylphenyl]carbamoylamino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3-acetamido-2,2-difluoropropyl)carbamate is sourced from PubChem (CID 139538244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).