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

C196H244N40O21S4 — CID 167630685

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

tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;(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;bis(2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one) (PubChem CID 167630685) has the molecular formula C196H244N40O21S4 and a molecular weight of 3624.63 g/mol. Its IUPAC name is tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;(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;bis(2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one).

Molecular Properties

• Compound Name: tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;(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;bis(2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one)
• PubChem CID: 167630685
• Molecular Formula: C196H244N40O21S4
• Molecular Weight: 3624.63 g/mol
• Exact Mass: 3621.81
• IUPAC Name: tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;(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;bis(2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one)
• SMILES: CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-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)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.Cc1ccc(Nc2ncc3c(n2)N(C2CCCC2)c2ccccc2C(=O)N3C)cc1
• InChI: InChI=1S/2C25H29N7O2.3C25H34N4O4S.C24H25N5O.C24H34N4O3S.C23H25N5O/c2*1-29-11-13-32(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;3*1-14(17-7-9-18(10-8-17)21-15(2)26-13-34-21)27-23(32)20-11-19(31)12-29(20)24(33)22(25(4,5)6)28-16(3)30;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(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/h2*5-10,15-16H,11-14H2,1-4H3,(H,26,27,28);3*7-10,13-14,19-20,22,31H,11-12H2,1-6H3,(H,27,32)(H,28,30);5-6,9-15,18H,3-4,7-8H2,1-2H3,(H,25,26,27);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)/t;;3*14-,19+,20-,22+;;14-,18+,19-,21+;/m..000.0./s1
• InChIKey: NTDZNRZFSRAOJZ-KFGNYTHVSA-N
• XLogP: 28.25
• TPSA: 706.31 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 50
• Rotatable Bonds: 39
• Heavy Atoms: 261
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3624.63
LogP ≤ 5	28.25
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;(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;bis(2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one)?

The IUPAC name of tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;(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;bis(2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one) (CID 167630685) is tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;(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;bis(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 tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;(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;bis(2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one)?

The canonical SMILES for tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;(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;bis(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)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-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)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.Cc1ccc(Nc2ncc3c(n2)N(C2CCCC2)c2ccccc2C(=O)N3C)cc1.

What is the InChIKey of tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;(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;bis(2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one)?

The InChIKey is NTDZNRZFSRAOJZ-KFGNYTHVSA-N. The full InChI is InChI=1S/2C25H29N7O2.3C25H34N4O4S.C24H25N5O.C24H34N4O3S.C23H25N5O/c2*1-29-11-13-32(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;3*1-14(17-7-9-18(10-8-17)21-15(2)26-13-34-21)27-23(32)20-11-19(31)12-29(20)24(33)22(25(4,5)6)28-16(3)30;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(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/h2*5-10,15-16H,11-14H2,1-4H3,(H,26,27,28);3*7-10,13-14,19-20,22,31H,11-12H2,1-6H3,(H,27,32)(H,28,30);5-6,9-15,18H,3-4,7-8H2,1-2H3,(H,25,26,27);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)/t;;3*14-,19+,20-,22+;;14-,18+,19-,21+;/m..000.0./s1.

What are the key properties of tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;(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;bis(2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one)?

tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;(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;bis(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 3624.63 g/mol, XLogP of 28.25, 39 rotatable bonds, 16 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);11-butan-2-yl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-(4-methylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;(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;bis(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 167630685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).