4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzene-1,4-dicarboxamide

C52H65N11O7S — CID 155781622

About 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzene-1,4-dicarboxamide

4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzene-1,4-dicarboxamide (PubChem CID 155781622) has the molecular formula C52H65N11O7S and a molecular weight of 988.23 g/mol. Its IUPAC name is 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzene-1,4-dicarboxamide
• PubChem CID: 155781622
• Molecular Formula: C52H65N11O7S
• Molecular Weight: 988.23 g/mol
• Exact Mass: 987.48
• IUPAC Name: 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzene-1,4-dicarboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCNC(=O)c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C52H65N11O7S/c1-30(32-15-17-34(18-16-32)42-31(2)54-29-71-42)55-48(68)40-25-37(64)26-62(40)49(69)44(51(3,4)5)57-41(65)23-24-53-46(66)35-19-21-36(22-20-35)47(67)58-45-38-27-63(52(6,7)43(38)59-60-45)50(70)56-39(28-61(8)9)33-13-11-10-12-14-33/h10-22,29-30,37,39-40,44,64H,23-28H2,1-9H3,(H,53,66)(H,55,68)(H,56,70)(H,57,65)(H2,58,59,60,67)/t30-,37+,39+,40-,44+/m0/s1
• InChIKey: QESKJLNPFAAHST-MBHYMDOESA-N
• XLogP: 5.65
• TPSA: 234.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	988.23
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzene-1,4-dicarboxamide (CID 155781622) is 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzene-1,4-dicarboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCNC(=O)c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1.

What is the InChIKey of 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzene-1,4-dicarboxamide?

The InChIKey is QESKJLNPFAAHST-MBHYMDOESA-N. The full InChI is InChI=1S/C52H65N11O7S/c1-30(32-15-17-34(18-16-32)42-31(2)54-29-71-42)55-48(68)40-25-37(64)26-62(40)49(69)44(51(3,4)5)57-41(65)23-24-53-46(66)35-19-21-36(22-20-35)47(67)58-45-38-27-63(52(6,7)43(38)59-60-45)50(70)56-39(28-61(8)9)33-13-11-10-12-14-33/h10-22,29-30,37,39-40,44,64H,23-28H2,1-9H3,(H,53,66)(H,55,68)(H,56,70)(H,57,65)(H2,58,59,60,67)/t30-,37+,39+,40-,44+/m0/s1.

What are the key properties of 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzene-1,4-dicarboxamide?

4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzene-1,4-dicarboxamide has a molecular weight of 988.23 g/mol, XLogP of 5.65, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 155781622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).