(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;bis(11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);bis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C191H236N38O18S4 — CID 167533882

IUPAC(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;bis(11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);bis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C)cc3)nc21.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.Cc1ccc(Nc2ncc3c(n2)N(C2CCCC2)c2ccccc2C(=O)N3C)cc1.Cc1ccc(Nc2ncc3c(n2)N(C2CCCC2)c2ccccc2C(=O)N3C)cc1
InChIInChI=1S/C25H29N7O2.2C24H25N5O.C24H32N4O4S.2C24H34N4O3S.C23H25N5O.C23H32N4O3S/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3;2*1-16-11-13-17(14-12-16)26-24-25-15-21-22(27-24)29(18-7-3-4-8-18)20-10-6-5-9-19(20)23(30)28(21)2;1-14-20(33-13-26-14)17-8-6-16(7-9-17)11-25-22(31)19-10-18(30)12-28(19)23(32)21(24(3,4)5)27-15(2)29;2*1-14(16-7-9-17(10-8-16)20-15(2)26-13-32-20)27-22(30)19-11-18(29)12-28(19)23(31)21(25-6)24(3,4)5;1-5-16(3)28-19-9-7-6-8-18(19)22(29)27(4)20-14-24-23(26-21(20)28)25-17-12-10-15(2)11-13-17;1-14-19(31-13-26-14)16-8-6-15(7-9-16)11-25-21(29)18-10-17(28)12-27(18)22(30)20(24-5)23(2,3)4/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28);2*5-6,9-15,18H,3-4,7-8H2,1-2H3,(H,25,26,27);6-9,13,18-19,21,30H,10-12H2,1-5H3,(H,25,31)(H,27,29);2*7-10,13-14,18-19,21,25,29H,11-12H2,1-6H3,(H,27,30);6-14,16H,5H2,1-4H3,(H,24,25,26);6-9,13,17-18,20,24,28H,10-12H2,1-5H3,(H,25,29)/t;;;18-,19+,21-;2*14-,18+,19-,21+;;17-,18+,20-/m...100.1/s1
InChIKeyAICTUBGESJHUAT-DCICZLAASA-N
MW3480.50 g/mol
LogP29.15
Rot. Bonds38

About (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;bis(11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);bis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;bis(11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);bis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 167533882) has the molecular formula C191H236N38O18S4 and a molecular weight of 3480.50 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;bis(11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);bis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;bis(11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);bis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID167533882
Molecular FormulaC191H236N38O18S4
Molecular Weight3480.50 g/mol
Exact Mass3477.76
IUPAC Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;bis(11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);bis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C)cc3)nc21.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.Cc1ccc(Nc2ncc3c(n2)N(C2CCCC2)c2ccccc2C(=O)N3C)cc1.Cc1ccc(Nc2ncc3c(n2)N(C2CCCC2)c2ccccc2C(=O)N3C)cc1
InChIInChI=1S/C25H29N7O2.2C24H25N5O.C24H32N4O4S.2C24H34N4O3S.C23H25N5O.C23H32N4O3S/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3;2*1-16-11-13-17(14-12-16)26-24-25-15-21-22(27-24)29(18-7-3-4-8-18)20-10-6-5-9-19(20)23(30)28(21)2;1-14-20(33-13-26-14)17-8-6-16(7-9-17)11-25-22(31)19-10-18(30)12-28(19)23(32)21(24(3,4)5)27-15(2)29;2*1-14(16-7-9-17(10-8-16)20-15(2)26-13-32-20)27-22(30)19-11-18(29)12-28(19)23(31)21(25-6)24(3,4)5;1-5-16(3)28-19-9-7-6-8-18(19)22(29)27(4)20-14-24-23(26-21(20)28)25-17-12-10-15(2)11-13-17;1-14-19(31-13-26-14)16-8-6-15(7-9-16)11-25-21(29)18-10-17(28)12-27(18)22(30)20(24-5)23(2,3)4/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28);2*5-6,9-15,18H,3-4,7-8H2,1-2H3,(H,25,26,27);6-9,13,18-19,21,30H,10-12H2,1-5H3,(H,25,31)(H,27,29);2*7-10,13-14,18-19,21,25,29H,11-12H2,1-6H3,(H,27,30);6-14,16H,5H2,1-4H3,(H,24,25,26);6-9,13,17-18,20,24,28H,10-12H2,1-5H3,(H,25,29)/t;;;18-,19+,21-;2*14-,18+,19-,21+;;17-,18+,20-/m...100.1/s1
InChIKeyAICTUBGESJHUAT-DCICZLAASA-N
XLogP29.15
TPSA656.46 Ų
H-Bond Donors16
H-Bond Acceptors47
Rotatable Bonds38
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003480.50
LogP ≤ 529.15
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1047

Analyze (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;bis(11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);bis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;bis(11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);bis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;bis(11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);bis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 167533882) is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;bis(11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);bis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;bis(11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);bis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;bis(11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);bis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C)cc3)nc21.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.Cc1ccc(Nc2ncc3c(n2)N(C2CCCC2)c2ccccc2C(=O)N3C)cc1.Cc1ccc(Nc2ncc3c(n2)N(C2CCCC2)c2ccccc2C(=O)N3C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;bis(11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);bis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is AICTUBGESJHUAT-DCICZLAASA-N. The full InChI is InChI=1S/C25H29N7O2.2C24H25N5O.C24H32N4O4S.2C24H34N4O3S.C23H25N5O.C23H32N4O3S/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3;2*1-16-11-13-17(14-12-16)26-24-25-15-21-22(27-24)29(18-7-3-4-8-18)20-10-6-5-9-19(20)23(30)28(21)2;1-14-20(33-13-26-14)17-8-6-16(7-9-17)11-25-22(31)19-10-18(30)12-28(19)23(32)21(24(3,4)5)27-15(2)29;2*1-14(16-7-9-17(10-8-16)20-15(2)26-13-32-20)27-22(30)19-11-18(29)12-28(19)23(31)21(25-6)24(3,4)5;1-5-16(3)28-19-9-7-6-8-18(19)22(29)27(4)20-14-24-23(26-21(20)28)25-17-12-10-15(2)11-13-17;1-14-19(31-13-26-14)16-8-6-15(7-9-16)11-25-21(29)18-10-17(28)12-27(18)22(30)20(24-5)23(2,3)4/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28);2*5-6,9-15,18H,3-4,7-8H2,1-2H3,(H,25,26,27);6-9,13,18-19,21,30H,10-12H2,1-5H3,(H,25,31)(H,27,29);2*7-10,13-14,18-19,21,25,29H,11-12H2,1-6H3,(H,27,30);6-14,16H,5H2,1-4H3,(H,24,25,26);6-9,13,17-18,20,24,28H,10-12H2,1-5H3,(H,25,29)/t;;;18-,19+,21-;2*14-,18+,19-,21+;;17-,18+,20-/m...100.1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;bis(11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);bis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;bis(11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);bis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 3480.50 g/mol, XLogP of 29.15, 38 rotatable bonds, 16 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;bis(11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one);bis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 167533882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).