[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]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

C66H89F2N13O9 — CID 159526714

About [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]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-[[5-(carbamoylamino)-2-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]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 159526714) has the molecular formula C66H89F2N13O9 and a molecular weight of 1246.52 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]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-[[5-(carbamoylamino)-2-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]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: 159526714
• Molecular Formula: C66H89F2N13O9
• Molecular Weight: 1246.52 g/mol
• Exact Mass: 1245.69
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]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: CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCC(F)(F)CNC(=O)OCc5ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCCC(C)C)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1
• InChI: InChI=1S/C66H89F2N13O9/c1-7-29-81(30-8-2)63(87)49-32-47-23-24-48(34-55(47)77-56(69)35-49)60(84)76-52-33-50-38-80(31-27-53(50)72-36-52)37-44-17-21-46(22-18-44)59(83)73-40-66(67,68)41-74-65(89)90-39-45-19-25-51(26-20-45)75-61(85)54(15-13-28-71-64(70)88)78-62(86)58(43(5)6)79-57(82)16-12-10-9-11-14-42(3)4/h17-26,32-34,36,42-43,54,58H,7-16,27-31,35,37-41H2,1-6H3,(H2,69,77)(H,73,83)(H,74,89)(H,75,85)(H,76,84)(H,78,86)(H,79,82)(H3,70,71,88)
• InChIKey: YAUCIYNGXDWJHX-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 313.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1246.52
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]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-[[5-(carbamoylamino)-2-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]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 159526714) is [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]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-[[5-(carbamoylamino)-2-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]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-[[5-(carbamoylamino)-2-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]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 CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCC(F)(F)CNC(=O)OCc5ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCCC(C)C)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]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 YAUCIYNGXDWJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H89F2N13O9/c1-7-29-81(30-8-2)63(87)49-32-47-23-24-48(34-55(47)77-56(69)35-49)60(84)76-52-33-50-38-80(31-27-53(50)72-36-52)37-44-17-21-46(22-18-44)59(83)73-40-66(67,68)41-74-65(89)90-39-45-19-25-51(26-20-45)75-61(85)54(15-13-28-71-64(70)88)78-62(86)58(43(5)6)79-57(82)16-12-10-9-11-14-42(3)4/h17-26,32-34,36,42-43,54,58H,7-16,27-31,35,37-41H2,1-6H3,(H2,69,77)(H,73,83)(H,74,89)(H,75,85)(H,76,84)(H,78,86)(H,79,82)(H3,70,71,88).

What are the key properties of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]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-[[5-(carbamoylamino)-2-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]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 1246.52 g/mol, XLogP of 8.62, 33 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]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 159526714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).