[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]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

C124H169F2N21O17 — CID 158810375

About [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]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-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]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 158810375) has the molecular formula C124H169F2N21O17 and a molecular weight of 2263.84 g/mol. Its IUPAC name is [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]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-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]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: 158810375
• Molecular Formula: C124H169F2N21O17
• Molecular Weight: 2263.84 g/mol
• Exact Mass: 2262.30
• IUPAC Name: [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]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(C(=O)OCc3ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCCC(C)C)C(C)C)cc3)CC4)cc2N=C(N)C1.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)CC(=O)C(NC(=O)CCCCCCC(C)C)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1
• InChI: InChI=1S/C67H90F2N12O9.C57H79N9O8/c1-7-29-81(30-8-2)64(87)51-32-48-23-24-50(34-56(48)78-58(70)36-51)63(86)77-54-33-52-39-80(31-27-55(52)73-37-54)38-45-17-21-47(22-18-45)61(84)74-41-67(68,69)42-75-66(89)90-40-46-19-25-53(26-20-46)76-62(85)49(15-13-28-72-65(71)88)35-57(82)60(44(5)6)79-59(83)16-12-10-9-11-14-43(3)4;1-7-25-65(26-8-2)55(71)43-29-41-21-22-42(31-50(41)63-52(58)32-43)53(69)62-45-30-44-35-66(27-23-48(44)61-34-45)57(73)74-36-40-19-17-39(18-20-40)28-51(68)49(16-13-24-60-56(59)72)64-54(70)47(38(5)6)33-46(67)15-12-10-9-11-14-37(3)4/h17-26,32-34,37,43-44,49,60H,7-16,27-31,35-36,38-42H2,1-6H3,(H2,70,78)(H,74,84)(H,75,89)(H,76,85)(H,77,86)(H,79,83)(H3,71,72,88);17-22,29-31,34,37-38,47,49H,7-16,23-28,32-33,35-36H2,1-6H3,(H2,58,63)(H,62,69)(H,64,70)(H3,59,60,72)
• InChIKey: IUPKQTRBAOFHQD-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 550.32 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 62
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2263.84
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]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-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]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 158810375) is [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]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-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]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-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]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(C(=O)OCc3ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCCC(C)C)C(C)C)cc3)CC4)cc2N=C(N)C1.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)CC(=O)C(NC(=O)CCCCCCC(C)C)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1.

What is the InChIKey of [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]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 IUPKQTRBAOFHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H90F2N12O9.C57H79N9O8/c1-7-29-81(30-8-2)64(87)51-32-48-23-24-50(34-56(48)78-58(70)36-51)63(86)77-54-33-52-39-80(31-27-55(52)73-37-54)38-45-17-21-47(22-18-45)61(84)74-41-67(68,69)42-75-66(89)90-40-46-19-25-53(26-20-46)76-62(85)49(15-13-28-72-65(71)88)35-57(82)60(44(5)6)79-59(83)16-12-10-9-11-14-43(3)4;1-7-25-65(26-8-2)55(71)43-29-41-21-22-42(31-50(41)63-52(58)32-43)53(69)62-45-30-44-35-66(27-23-48(44)61-34-45)57(73)74-36-40-19-17-39(18-20-40)28-51(68)49(16-13-24-60-56(59)72)64-54(70)47(38(5)6)33-46(67)15-12-10-9-11-14-37(3)4/h17-26,32-34,37,43-44,49,60H,7-16,27-31,35-36,38-42H2,1-6H3,(H2,70,78)(H,74,84)(H,75,89)(H,76,85)(H,77,86)(H,79,83)(H3,71,72,88);17-22,29-31,34,37-38,47,49H,7-16,23-28,32-33,35-36H2,1-6H3,(H2,58,63)(H,62,69)(H,64,70)(H3,59,60,72).

What are the key properties of [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]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-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]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 2263.84 g/mol, XLogP of 18.43, 62 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]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 158810375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).