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

C58H73F2N11O8 — CID 138691568

About [4-[[2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-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-(hexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate (PubChem CID 138691568) has the molecular formula C58H73F2N11O8 and a molecular weight of 1090.29 g/mol. Its IUPAC name is [4-[[2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-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-(hexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate
• PubChem CID: 138691568
• Molecular Formula: C58H73F2N11O8
• Molecular Weight: 1090.29 g/mol
• Exact Mass: 1089.56
• IUPAC Name: [4-[[2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate
• SMILES: CCCCCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)NCC(F)(F)CNC(=O)c2ccc(CN3CCc4ncc(NC(=O)c5ccc6c(c5)N=C(N)CC(C(=O)N(CCC)CCC)=C6)cc4C3)cc2)cc1)C(C)C
• InChI: InChI=1S/C58H73F2N11O8/c1-6-9-10-11-50(72)69-52(37(4)5)55(76)63-31-51(73)66-45-20-14-39(15-21-45)34-79-57(78)65-36-58(59,60)35-64-53(74)40-16-12-38(13-17-40)32-70-25-22-47-44(33-70)27-46(30-62-47)67-54(75)42-19-18-41-26-43(29-49(61)68-48(41)28-42)56(77)71(23-7-2)24-8-3/h12-21,26-28,30,37,52H,6-11,22-25,29,31-36H2,1-5H3,(H2,61,68)(H,63,76)(H,64,74)(H,65,78)(H,66,73)(H,67,75)(H,69,72)
• InChIKey: HHEOFYMSLIAXRX-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 258.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1090.29
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-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-(hexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate (CID 138691568) is [4-[[2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-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-(hexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-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-(hexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate is CCCCCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)NCC(F)(F)CNC(=O)c2ccc(CN3CCc4ncc(NC(=O)c5ccc6c(c5)N=C(N)CC(C(=O)N(CCC)CCC)=C6)cc4C3)cc2)cc1)C(C)C.

What is the InChIKey of [4-[[2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-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 HHEOFYMSLIAXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H73F2N11O8/c1-6-9-10-11-50(72)69-52(37(4)5)55(76)63-31-51(73)66-45-20-14-39(15-21-45)34-79-57(78)65-36-58(59,60)35-64-53(74)40-16-12-38(13-17-40)32-70-25-22-47-44(33-70)27-46(30-62-47)67-54(75)42-19-18-41-26-43(29-49(61)68-48(41)28-42)56(77)71(23-7-2)24-8-3/h12-21,26-28,30,37,52H,6-11,22-25,29,31-36H2,1-5H3,(H2,61,68)(H,63,76)(H,64,74)(H,65,78)(H,66,73)(H,67,75)(H,69,72).

What are the key properties of [4-[[2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-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-(hexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-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 1090.29 g/mol, XLogP of 7.38, 26 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-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 138691568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).