[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[(2-amino-4-methyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate

C56H63F2N11O9 — CID 138719451

About [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[(2-amino-4-methyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate

[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[(2-amino-4-methyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate (PubChem CID 138719451) has the molecular formula C56H63F2N11O9 and a molecular weight of 1072.18 g/mol. Its IUPAC name is [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[(2-amino-4-methyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[(2-amino-4-methyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate
• PubChem CID: 138719451
• Molecular Formula: C56H63F2N11O9
• Molecular Weight: 1072.18 g/mol
• Exact Mass: 1071.48
• IUPAC Name: [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[(2-amino-4-methyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate
• SMILES: CC1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCC(F)(F)CNC(=O)OCc5ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1
• InChI: InChI=1S/C56H63F2N11O9/c1-34(2)51(67-47(70)7-5-4-6-21-69-49(72)18-19-50(69)73)54(76)61-28-48(71)64-42-16-10-37(11-17-42)31-78-55(77)63-33-56(57,58)32-62-52(74)38-12-8-36(9-13-38)29-68-22-20-44-41(30-68)25-43(27-60-44)65-53(75)40-15-14-39-23-35(3)24-46(59)66-45(39)26-40/h8-19,23,25-27,34,51H,4-7,20-22,24,28-33H2,1-3H3,(H2,59,66)(H,61,76)(H,62,74)(H,63,77)(H,64,71)(H,65,75)(H,67,70)
• InChIKey: CFLTYRHTEVQTON-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 275.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1072.18
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[(2-amino-4-methyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate?

The IUPAC name of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[(2-amino-4-methyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate (CID 138719451) is [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[(2-amino-4-methyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate.

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

The canonical SMILES for [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[(2-amino-4-methyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate is CC1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCC(F)(F)CNC(=O)OCc5ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1.

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

The InChIKey is CFLTYRHTEVQTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H63F2N11O9/c1-34(2)51(67-47(70)7-5-4-6-21-69-49(72)18-19-50(69)73)54(76)61-28-48(71)64-42-16-10-37(11-17-42)31-78-55(77)63-33-56(57,58)32-62-52(74)38-12-8-36(9-13-38)29-68-22-20-44-41(30-68)25-43(27-60-44)65-53(75)40-15-14-39-23-35(3)24-46(59)66-45(39)26-40/h8-19,23,25-27,34,51H,4-7,20-22,24,28-33H2,1-3H3,(H2,59,66)(H,61,76)(H,62,74)(H,63,77)(H,64,71)(H,65,75)(H,67,70).

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

[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[(2-amino-4-methyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate has a molecular weight of 1072.18 g/mol, XLogP of 5.66, 23 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[(2-amino-4-methyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 138719451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).