2-amino-8-N-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;[4-[(3S)-6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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-[6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2,2-difluoro-3-[(4-methylbenzoyl)amino]propyl]carbamate

C183H233F2N33O31 — CID 159250107

IUPAC2-amino-8-N-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;[4-[(3S)-6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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-[6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2,2-difluoro-3-[(4-methylbenzoyl)amino]propyl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(C(=O)OCc3ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(C(=O)OCc3ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(CC)CC4)cc2N=C(N)C1.Cc1ccc(C(=O)NCC(F)(F)CNC(=O)OCc2ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)cc1
InChIInChI=1S/2C57H72N10O10.C41H53F2N7O9.C28H36N6O2/c2*1-5-23-65(24-6-2)55(74)41-28-39-17-18-40(30-48(39)63-50(58)31-41)53(72)62-43-29-42-34-66(26-21-46(42)61-33-43)57(76)77-35-38-15-13-37(14-16-38)27-49(69)47(12-10-22-60-56(59)75)64-54(73)45(36(3)4)32-44(68)11-8-7-9-25-67-51(70)19-20-52(67)71;1-26(2)36(49-33(52)9-5-4-6-21-50-34(53)18-19-35(50)54)32(51)22-30(8-7-20-45-39(44)57)38(56)48-31-16-12-28(13-17-31)23-59-40(58)47-25-41(42,43)24-46-37(55)29-14-10-27(3)11-15-29;1-4-10-34(11-5-2)28(36)21-13-19-7-8-20(15-25(19)32-26(29)16-21)27(35)31-23-14-22-18-33(6-3)12-9-24(22)30-17-23/h2*13-20,28-30,33,36,45,47H,5-12,21-27,31-32,34-35H2,1-4H3,(H2,58,63)(H,62,72)(H,64,73)(H3,59,60,75);10-19,26,30,36H,4-9,20-25H2,1-3H3,(H,46,55)(H,47,58)(H,48,56)(H,49,52)(H3,44,45,57);7-8,13-15,17H,4-6,9-12,16,18H2,1-3H3,(H2,29,32)(H,31,35)/t45?,47-;;;/m0.../s1
InChIKeyKVELZKQGFQYACR-CQZIABJYSA-N
MW3429.07 g/mol
LogP20.44
Rot. Bonds86

About 2-amino-8-N-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;[4-[(3S)-6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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-[6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2,2-difluoro-3-[(4-methylbenzoyl)amino]propyl]carbamate

2-amino-8-N-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;[4-[(3S)-6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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-[6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2,2-difluoro-3-[(4-methylbenzoyl)amino]propyl]carbamate (PubChem CID 159250107) has the molecular formula C183H233F2N33O31 and a molecular weight of 3429.07 g/mol. Its IUPAC name is 2-amino-8-N-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;[4-[(3S)-6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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-[6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2,2-difluoro-3-[(4-methylbenzoyl)amino]propyl]carbamate.

Molecular Properties

Compound Name2-amino-8-N-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;[4-[(3S)-6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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-[6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2,2-difluoro-3-[(4-methylbenzoyl)amino]propyl]carbamate
PubChem CID159250107
Molecular FormulaC183H233F2N33O31
Molecular Weight3429.07 g/mol
Exact Mass3426.76
IUPAC Name2-amino-8-N-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;[4-[(3S)-6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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-[6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2,2-difluoro-3-[(4-methylbenzoyl)amino]propyl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(C(=O)OCc3ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(C(=O)OCc3ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(CC)CC4)cc2N=C(N)C1.Cc1ccc(C(=O)NCC(F)(F)CNC(=O)OCc2ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)cc1
InChIInChI=1S/2C57H72N10O10.C41H53F2N7O9.C28H36N6O2/c2*1-5-23-65(24-6-2)55(74)41-28-39-17-18-40(30-48(39)63-50(58)31-41)53(72)62-43-29-42-34-66(26-21-46(42)61-33-43)57(76)77-35-38-15-13-37(14-16-38)27-49(69)47(12-10-22-60-56(59)75)64-54(73)45(36(3)4)32-44(68)11-8-7-9-25-67-51(70)19-20-52(67)71;1-26(2)36(49-33(52)9-5-4-6-21-50-34(53)18-19-35(50)54)32(51)22-30(8-7-20-45-39(44)57)38(56)48-31-16-12-28(13-17-31)23-59-40(58)47-25-41(42,43)24-46-37(55)29-14-10-27(3)11-15-29;1-4-10-34(11-5-2)28(36)21-13-19-7-8-20(15-25(19)32-26(29)16-21)27(35)31-23-14-22-18-33(6-3)12-9-24(22)30-17-23/h2*13-20,28-30,33,36,45,47H,5-12,21-27,31-32,34-35H2,1-4H3,(H2,58,63)(H,62,72)(H,64,73)(H3,59,60,75);10-19,26,30,36H,4-9,20-25H2,1-3H3,(H,46,55)(H,47,58)(H,48,56)(H,49,52)(H3,44,45,57);7-8,13-15,17H,4-6,9-12,16,18H2,1-3H3,(H2,29,32)(H,31,35)/t45?,47-;;;/m0.../s1
InChIKeyKVELZKQGFQYACR-CQZIABJYSA-N
XLogP20.44
TPSA911.04 Ų
H-Bond Donors18
H-Bond Acceptors41
Rotatable Bonds86
Heavy Atoms249
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003429.07
LogP ≤ 520.44
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-amino-8-N-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;[4-[(3S)-6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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-[6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2,2-difluoro-3-[(4-methylbenzoyl)amino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-N-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;[4-[(3S)-6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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-[6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2,2-difluoro-3-[(4-methylbenzoyl)amino]propyl]carbamate?
The IUPAC name of 2-amino-8-N-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;[4-[(3S)-6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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-[6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2,2-difluoro-3-[(4-methylbenzoyl)amino]propyl]carbamate (CID 159250107) is 2-amino-8-N-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;[4-[(3S)-6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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-[6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2,2-difluoro-3-[(4-methylbenzoyl)amino]propyl]carbamate.
What is the SMILES notation for 2-amino-8-N-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;[4-[(3S)-6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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-[6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2,2-difluoro-3-[(4-methylbenzoyl)amino]propyl]carbamate?
The canonical SMILES for 2-amino-8-N-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;[4-[(3S)-6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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-[6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2,2-difluoro-3-[(4-methylbenzoyl)amino]propyl]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)CCCCCN5C(=O)C=CC5=O)C(C)C)cc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(C(=O)OCc3ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(CC)CC4)cc2N=C(N)C1.Cc1ccc(C(=O)NCC(F)(F)CNC(=O)OCc2ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)cc1.
What is the InChIKey of 2-amino-8-N-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;[4-[(3S)-6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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-[6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2,2-difluoro-3-[(4-methylbenzoyl)amino]propyl]carbamate?
The InChIKey is KVELZKQGFQYACR-CQZIABJYSA-N. The full InChI is InChI=1S/2C57H72N10O10.C41H53F2N7O9.C28H36N6O2/c2*1-5-23-65(24-6-2)55(74)41-28-39-17-18-40(30-48(39)63-50(58)31-41)53(72)62-43-29-42-34-66(26-21-46(42)61-33-43)57(76)77-35-38-15-13-37(14-16-38)27-49(69)47(12-10-22-60-56(59)75)64-54(73)45(36(3)4)32-44(68)11-8-7-9-25-67-51(70)19-20-52(67)71;1-26(2)36(49-33(52)9-5-4-6-21-50-34(53)18-19-35(50)54)32(51)22-30(8-7-20-45-39(44)57)38(56)48-31-16-12-28(13-17-31)23-59-40(58)47-25-41(42,43)24-46-37(55)29-14-10-27(3)11-15-29;1-4-10-34(11-5-2)28(36)21-13-19-7-8-20(15-25(19)32-26(29)16-21)27(35)31-23-14-22-18-33(6-3)12-9-24(22)30-17-23/h2*13-20,28-30,33,36,45,47H,5-12,21-27,31-32,34-35H2,1-4H3,(H2,58,63)(H,62,72)(H,64,73)(H3,59,60,75);10-19,26,30,36H,4-9,20-25H2,1-3H3,(H,46,55)(H,47,58)(H,48,56)(H,49,52)(H3,44,45,57);7-8,13-15,17H,4-6,9-12,16,18H2,1-3H3,(H2,29,32)(H,31,35)/t45?,47-;;;/m0.../s1.
What are the key properties of 2-amino-8-N-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;[4-[(3S)-6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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-[6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2,2-difluoro-3-[(4-methylbenzoyl)amino]propyl]carbamate?
2-amino-8-N-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;[4-[(3S)-6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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-[6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2,2-difluoro-3-[(4-methylbenzoyl)amino]propyl]carbamate has a molecular weight of 3429.07 g/mol, XLogP of 20.44, 86 rotatable bonds, 18 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-N-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;[4-[(3S)-6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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-[6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]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]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2,2-difluoro-3-[(4-methylbenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 159250107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).