8-N-(4-acetylphenyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;8-N-(6-acetyl-3-pyridinyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C158H188N30O19 — CID 159502954

IUPAC8-N-(4-acetylphenyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;8-N-(6-acetyl-3-pyridinyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(C(C)=O)cc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(C(C)=O)nc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)[C@@H](N)C(C)C)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)[C@H](Cc4ccccc4)NC(=O)OCc4ccccc4)c3)cc2N=C(N)C1
InChIInChI=1S/C41H45N7O5.C37H45N7O5.C29H39N7O3.C26H30N4O3.C25H29N5O3/c1-3-17-48(18-4-2)40(51)33-21-31-15-16-32(22-35(31)46-37(42)23-33)38(49)45-34-19-30(24-43-26-34)25-44-39(50)36(20-28-11-7-5-8-12-28)47-41(52)53-27-29-13-9-6-10-14-29;1-5-14-44(15-6-2)36(47)29-17-27-12-13-28(18-31(27)42-32(38)19-29)34(45)41-30-16-26(20-39-22-30)21-40-35(46)33(24(3)4)43-37(48)49-23-25-10-8-7-9-11-25;1-5-9-36(10-6-2)29(39)22-12-20-7-8-21(13-24(20)35-25(30)14-22)27(37)34-23-11-19(15-32-17-23)16-33-28(38)26(31)18(3)4;1-4-12-30(13-5-2)26(33)21-14-19-6-7-20(15-23(19)29-24(27)16-21)25(32)28-22-10-8-18(9-11-22)17(3)31;1-4-10-30(11-5-2)25(33)19-12-17-6-7-18(13-22(17)29-23(26)14-19)24(32)28-20-8-9-21(16(3)31)27-15-20/h5-16,19,21-22,24,26,36H,3-4,17-18,20,23,25,27H2,1-2H3,(H2,42,46)(H,44,50)(H,45,49)(H,47,52);7-13,16-18,20,22,24,33H,5-6,14-15,19,21,23H2,1-4H3,(H2,38,42)(H,40,46)(H,41,45)(H,43,48);7-8,11-13,15,17-18,26H,5-6,9-10,14,16,31H2,1-4H3,(H2,30,35)(H,33,38)(H,34,37);6-11,14-15H,4-5,12-13,16H2,1-3H3,(H2,27,29)(H,28,32);6-9,12-13,15H,4-5,10-11,14H2,1-3H3,(H2,26,29)(H,28,32)/t36-;33-;26-;;/m000../s1
InChIKeyLZPUROZZBMMONL-DVSOVSGCSA-N
MW2811.43 g/mol
LogP23.12
Rot. Bonds56

About 8-N-(4-acetylphenyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;8-N-(6-acetyl-3-pyridinyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

8-N-(4-acetylphenyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;8-N-(6-acetyl-3-pyridinyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 159502954) has the molecular formula C158H188N30O19 and a molecular weight of 2811.43 g/mol. Its IUPAC name is 8-N-(4-acetylphenyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;8-N-(6-acetyl-3-pyridinyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name8-N-(4-acetylphenyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;8-N-(6-acetyl-3-pyridinyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID159502954
Molecular FormulaC158H188N30O19
Molecular Weight2811.43 g/mol
Exact Mass2809.47
IUPAC Name8-N-(4-acetylphenyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;8-N-(6-acetyl-3-pyridinyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(C(C)=O)cc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(C(C)=O)nc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)[C@@H](N)C(C)C)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)[C@H](Cc4ccccc4)NC(=O)OCc4ccccc4)c3)cc2N=C(N)C1
InChIInChI=1S/C41H45N7O5.C37H45N7O5.C29H39N7O3.C26H30N4O3.C25H29N5O3/c1-3-17-48(18-4-2)40(51)33-21-31-15-16-32(22-35(31)46-37(42)23-33)38(49)45-34-19-30(24-43-26-34)25-44-39(50)36(20-28-11-7-5-8-12-28)47-41(52)53-27-29-13-9-6-10-14-29;1-5-14-44(15-6-2)36(47)29-17-27-12-13-28(18-31(27)42-32(38)19-29)34(45)41-30-16-26(20-39-22-30)21-40-35(46)33(24(3)4)43-37(48)49-23-25-10-8-7-9-11-25;1-5-9-36(10-6-2)29(39)22-12-20-7-8-21(13-24(20)35-25(30)14-22)27(37)34-23-11-19(15-32-17-23)16-33-28(38)26(31)18(3)4;1-4-12-30(13-5-2)26(33)21-14-19-6-7-20(15-23(19)29-24(27)16-21)25(32)28-22-10-8-18(9-11-22)17(3)31;1-4-10-30(11-5-2)25(33)19-12-17-6-7-18(13-22(17)29-23(26)14-19)24(32)28-20-8-9-21(16(3)31)27-15-20/h5-16,19,21-22,24,26,36H,3-4,17-18,20,23,25,27H2,1-2H3,(H2,42,46)(H,44,50)(H,45,49)(H,47,52);7-13,16-18,20,22,24,33H,5-6,14-15,19,21,23H2,1-4H3,(H2,38,42)(H,40,46)(H,41,45)(H,43,48);7-8,11-13,15,17-18,26H,5-6,9-10,14,16,31H2,1-4H3,(H2,30,35)(H,33,38)(H,34,37);6-11,14-15H,4-5,12-13,16H2,1-3H3,(H2,27,29)(H,28,32);6-9,12-13,15H,4-5,10-11,14H2,1-3H3,(H2,26,29)(H,28,32)/t36-;33-;26-;;/m000../s1
InChIKeyLZPUROZZBMMONL-DVSOVSGCSA-N
XLogP23.12
TPSA714.63 Ų
H-Bond Donors16
H-Bond Acceptors34
Rotatable Bonds56
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002811.43
LogP ≤ 523.12
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1034

Analyze 8-N-(4-acetylphenyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;8-N-(6-acetyl-3-pyridinyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 138492310
2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
CID 142430831
2-amino-8-N-[5-[[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 138492326
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate;[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate
CID 159657578
(2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate
CID 166022028
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-4-pyridinyl]methyl]carbamate
CID 155406790
2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510255
2-amino-8-N-(5-methyl-3-pyridinyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510256
[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate
CID 155397041
benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate
CID 159457447
2-amino-8-N-[5-[(4S)-4-amino-5-methyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[3-[(4R)-1-benzyl-4-methylpyrrolidin-3-yl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[(4S)-4,5-dimethyl-3-oxohexyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[(4S)-4-methyl-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl (2S)-2-[3-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;carbon dioxide
CID 161375291
bis(2-amino-8-N-[5-(4-amino-3-oxo-5-phenylpentyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide);2-amino-8-N-[5-(5-amino-3-oxo-5-phenylpentyl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(5-amino-5,6,7,8-tetrahydroquinolin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-5,6,7,8-tetrahydroquinolin-5-yl]carbamate;phenyl 3-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]propanoate
CID 159466897

Frequently Asked Questions

What is the IUPAC name of 8-N-(4-acetylphenyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;8-N-(6-acetyl-3-pyridinyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of 8-N-(4-acetylphenyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;8-N-(6-acetyl-3-pyridinyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 159502954) is 8-N-(4-acetylphenyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;8-N-(6-acetyl-3-pyridinyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for 8-N-(4-acetylphenyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;8-N-(6-acetyl-3-pyridinyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for 8-N-(4-acetylphenyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;8-N-(6-acetyl-3-pyridinyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(C(C)=O)cc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(C(C)=O)nc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)[C@@H](N)C(C)C)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)[C@H](Cc4ccccc4)NC(=O)OCc4ccccc4)c3)cc2N=C(N)C1.
What is the InChIKey of 8-N-(4-acetylphenyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;8-N-(6-acetyl-3-pyridinyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is LZPUROZZBMMONL-DVSOVSGCSA-N. The full InChI is InChI=1S/C41H45N7O5.C37H45N7O5.C29H39N7O3.C26H30N4O3.C25H29N5O3/c1-3-17-48(18-4-2)40(51)33-21-31-15-16-32(22-35(31)46-37(42)23-33)38(49)45-34-19-30(24-43-26-34)25-44-39(50)36(20-28-11-7-5-8-12-28)47-41(52)53-27-29-13-9-6-10-14-29;1-5-14-44(15-6-2)36(47)29-17-27-12-13-28(18-31(27)42-32(38)19-29)34(45)41-30-16-26(20-39-22-30)21-40-35(46)33(24(3)4)43-37(48)49-23-25-10-8-7-9-11-25;1-5-9-36(10-6-2)29(39)22-12-20-7-8-21(13-24(20)35-25(30)14-22)27(37)34-23-11-19(15-32-17-23)16-33-28(38)26(31)18(3)4;1-4-12-30(13-5-2)26(33)21-14-19-6-7-20(15-23(19)29-24(27)16-21)25(32)28-22-10-8-18(9-11-22)17(3)31;1-4-10-30(11-5-2)25(33)19-12-17-6-7-18(13-22(17)29-23(26)14-19)24(32)28-20-8-9-21(16(3)31)27-15-20/h5-16,19,21-22,24,26,36H,3-4,17-18,20,23,25,27H2,1-2H3,(H2,42,46)(H,44,50)(H,45,49)(H,47,52);7-13,16-18,20,22,24,33H,5-6,14-15,19,21,23H2,1-4H3,(H2,38,42)(H,40,46)(H,41,45)(H,43,48);7-8,11-13,15,17-18,26H,5-6,9-10,14,16,31H2,1-4H3,(H2,30,35)(H,33,38)(H,34,37);6-11,14-15H,4-5,12-13,16H2,1-3H3,(H2,27,29)(H,28,32);6-9,12-13,15H,4-5,10-11,14H2,1-3H3,(H2,26,29)(H,28,32)/t36-;33-;26-;;/m000../s1.
What are the key properties of 8-N-(4-acetylphenyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;8-N-(6-acetyl-3-pyridinyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
8-N-(4-acetylphenyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;8-N-(6-acetyl-3-pyridinyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 2811.43 g/mol, XLogP of 23.12, 56 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(4-acetylphenyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;8-N-(6-acetyl-3-pyridinyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 159502954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).