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

C171H209N27O18 — CID 161375291

IUPAC2-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
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C4CN(Cc5ccccc5)C[C@@H]4C)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@@H](C)C(C)C)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@@H](C)Cc4ccccc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@@H](N)C(C)C)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)c3)cc2N=C(N)C1.O=C=O
InChIInChI=1S/C38H44N6O5.C36H43N5O2.C35H41N5O3.C31H41N5O3.C30H40N6O3.CO2/c1-3-16-43(17-4-2)37(47)30-20-28-13-14-29(21-32(28)42-35(39)22-30)36(46)41-31-19-27(23-40-24-31)12-15-34(45)33-11-8-18-44(33)38(48)49-25-26-9-6-5-7-10-26;1-4-16-41(17-5-2)36(43)30-18-28-14-15-29(20-33(28)39-34(37)21-30)35(42)38-31-13-9-12-27(19-31)32-24-40(22-25(32)3)23-26-10-7-6-8-11-26;1-4-15-40(16-5-2)35(43)29-19-27-12-13-28(20-31(27)39-33(36)21-29)34(42)38-30-18-26(22-37-23-30)11-14-32(41)24(3)17-25-9-7-6-8-10-25;1-6-12-36(13-7-2)31(39)25-15-23-9-10-24(16-27(23)35-29(32)17-25)30(38)34-26-14-22(18-33-19-26)8-11-28(37)21(5)20(3)4;1-5-11-36(12-6-2)30(39)23-14-21-8-9-22(15-25(21)35-27(31)16-23)29(38)34-24-13-20(17-33-18-24)7-10-26(37)28(32)19(3)4;2-1-3/h5-7,9-10,13-14,19-21,23-24,33H,3-4,8,11-12,15-18,22,25H2,1-2H3,(H2,39,42)(H,41,46);6-15,18-20,25,32H,4-5,16-17,21-24H2,1-3H3,(H2,37,39)(H,38,42);6-10,12-13,18-20,22-24H,4-5,11,14-17,21H2,1-3H3,(H2,36,39)(H,38,42);9-10,14-16,18-21H,6-8,11-13,17H2,1-5H3,(H2,32,35)(H,34,38);8-9,13-15,17-19,28H,5-7,10-12,16,32H2,1-4H3,(H2,31,35)(H,34,38);/t33-;25-,32?;24-;21-;28-;/m00000./s1
InChIKeyVQZOLJTYCKQUBO-LCEBIJMHSA-N
MW2930.72 g/mol
LogP28.01
Rot. Bonds60

About 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

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 (PubChem CID 161375291) has the molecular formula C171H209N27O18 and a molecular weight of 2930.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID161375291
Molecular FormulaC171H209N27O18
Molecular Weight2930.72 g/mol
Exact Mass2928.63
IUPAC Name2-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
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C4CN(Cc5ccccc5)C[C@@H]4C)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@@H](C)C(C)C)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@@H](C)Cc4ccccc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@@H](N)C(C)C)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)c3)cc2N=C(N)C1.O=C=O
InChIInChI=1S/C38H44N6O5.C36H43N5O2.C35H41N5O3.C31H41N5O3.C30H40N6O3.CO2/c1-3-16-43(17-4-2)37(47)30-20-28-13-14-29(21-32(28)42-35(39)22-30)36(46)41-31-19-27(23-40-24-31)12-15-34(45)33-11-8-18-44(33)38(48)49-25-26-9-6-5-7-10-26;1-4-16-41(17-5-2)36(43)30-18-28-14-15-29(20-33(28)39-34(37)21-30)35(42)38-31-13-9-12-27(19-31)32-24-40(22-25(32)3)23-26-10-7-6-8-11-26;1-4-15-40(16-5-2)35(43)29-19-27-12-13-28(20-31(27)39-33(36)21-29)34(42)38-30-18-26(22-37-23-30)11-14-32(41)24(3)17-25-9-7-6-8-10-25;1-6-12-36(13-7-2)31(39)25-15-23-9-10-24(16-27(23)35-29(32)17-25)30(38)34-26-14-22(18-33-19-26)8-11-28(37)21(5)20(3)4;1-5-11-36(12-6-2)30(39)23-14-21-8-9-22(15-25(21)35-27(31)16-23)29(38)34-24-13-20(17-33-18-24)7-10-26(37)28(32)19(3)4;2-1-3/h5-7,9-10,13-14,19-21,23-24,33H,3-4,8,11-12,15-18,22,25H2,1-2H3,(H2,39,42)(H,41,46);6-15,18-20,25,32H,4-5,16-17,21-24H2,1-3H3,(H2,37,39)(H,38,42);6-10,12-13,18-20,22-24H,4-5,11,14-17,21H2,1-3H3,(H2,36,39)(H,38,42);9-10,14-16,18-21H,6-8,11-13,17H2,1-5H3,(H2,32,35)(H,34,38);8-9,13-15,17-19,28H,5-7,10-12,16,32H2,1-4H3,(H2,31,35)(H,34,38);/t33-;25-,32?;24-;21-;28-;/m00000./s1
InChIKeyVQZOLJTYCKQUBO-LCEBIJMHSA-N
XLogP28.01
TPSA651.73 Ų
H-Bond Donors11
H-Bond Acceptors34
Rotatable Bonds60
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002930.72
LogP ≤ 528.01
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1034

Analyze 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 with MolForge

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Related Compounds

(3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid
CID 139570148
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
(3R,4S)-4-[4-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 139570141
benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one
CID 164969097
benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate
CID 159457447
[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid
CID 135322419
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
2-amino-8-N-(3-ethylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510276
2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230
benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138475760
2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122523748
2-amino-8-N-[3-(formamidomethyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 142430736

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C4CN(Cc5ccccc5)C[C@@H]4C)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@@H](C)C(C)C)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@@H](C)Cc4ccccc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@@H](N)C(C)C)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)c3)cc2N=C(N)C1.O=C=O.
What is the InChIKey of 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?
The InChIKey is VQZOLJTYCKQUBO-LCEBIJMHSA-N. The full InChI is InChI=1S/C38H44N6O5.C36H43N5O2.C35H41N5O3.C31H41N5O3.C30H40N6O3.CO2/c1-3-16-43(17-4-2)37(47)30-20-28-13-14-29(21-32(28)42-35(39)22-30)36(46)41-31-19-27(23-40-24-31)12-15-34(45)33-11-8-18-44(33)38(48)49-25-26-9-6-5-7-10-26;1-4-16-41(17-5-2)36(43)30-18-28-14-15-29(20-33(28)39-34(37)21-30)35(42)38-31-13-9-12-27(19-31)32-24-40(22-25(32)3)23-26-10-7-6-8-11-26;1-4-15-40(16-5-2)35(43)29-19-27-12-13-28(20-31(27)39-33(36)21-29)34(42)38-30-18-26(22-37-23-30)11-14-32(41)24(3)17-25-9-7-6-8-10-25;1-6-12-36(13-7-2)31(39)25-15-23-9-10-24(16-27(23)35-29(32)17-25)30(38)34-26-14-22(18-33-19-26)8-11-28(37)21(5)20(3)4;1-5-11-36(12-6-2)30(39)23-14-21-8-9-22(15-25(21)35-27(31)16-23)29(38)34-24-13-20(17-33-18-24)7-10-26(37)28(32)19(3)4;2-1-3/h5-7,9-10,13-14,19-21,23-24,33H,3-4,8,11-12,15-18,22,25H2,1-2H3,(H2,39,42)(H,41,46);6-15,18-20,25,32H,4-5,16-17,21-24H2,1-3H3,(H2,37,39)(H,38,42);6-10,12-13,18-20,22-24H,4-5,11,14-17,21H2,1-3H3,(H2,36,39)(H,38,42);9-10,14-16,18-21H,6-8,11-13,17H2,1-5H3,(H2,32,35)(H,34,38);8-9,13-15,17-19,28H,5-7,10-12,16,32H2,1-4H3,(H2,31,35)(H,34,38);/t33-;25-,32?;24-;21-;28-;/m00000./s1.
What are the key properties of 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?
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 has a molecular weight of 2930.72 g/mol, XLogP of 28.01, 60 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161375291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).