N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3R)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3S)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C102H132N24O9 — CID 159302527

About N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3R)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3S)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3R)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3S)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 159302527) has the molecular formula C102H132N24O9 and a molecular weight of 1838.34 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3R)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3S)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3R)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3S)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 159302527
• Molecular Formula: C102H132N24O9
• Molecular Weight: 1838.34 g/mol
• Exact Mass: 1837.06
• IUPAC Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3R)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3S)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)NC2CCC(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)CC2)cc1.C=CC(=O)Nc1ccc(C(=O)N[C@@H]2CCC[C@@H](Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)C2)cc1
• InChI: InChI=1S/3C34H44N8O3/c2*1-6-29(43)35-24-17-15-23(16-18-24)32(44)37-26-14-10-13-25(19-26)36-31-27-20-42(34(2,3)30(27)39-40-31)33(45)38-28(21-41(4)5)22-11-8-7-9-12-22;1-6-29(43)35-24-14-12-23(13-15-24)32(44)37-26-18-16-25(17-19-26)36-31-27-20-42(34(2,3)30(27)39-40-31)33(45)38-28(21-41(4)5)22-10-8-7-9-11-22/h2*6-9,11-12,15-18,25-26,28H,1,10,13-14,19-21H2,2-5H3,(H,35,43)(H,37,44)(H,38,45)(H2,36,39,40);6-15,25-26,28H,1,16-21H2,2-5H3,(H,35,43)(H,37,44)(H,38,45)(H2,36,39,40)/t25-,26+,28-;25-,26-,28-;25?,26?,28-/m111/s1
• InChIKey: LBNAAWZLRJPWOZ-LPOHZDPESA-N
• XLogP: 14.25
• TPSA: 403.47 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1838.34
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3R)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3S)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3R)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3S)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 159302527) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3R)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3S)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3R)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3S)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3R)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3S)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is C=CC(=O)Nc1ccc(C(=O)NC2CCC(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)CC2)cc1.C=CC(=O)Nc1ccc(C(=O)N[C@@H]2CCC[C@@H](Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)C2)cc1.C=CC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)C2)cc1.

What is the InChIKey of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3R)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3S)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The InChIKey is LBNAAWZLRJPWOZ-LPOHZDPESA-N. The full InChI is InChI=1S/3C34H44N8O3/c2*1-6-29(43)35-24-17-15-23(16-18-24)32(44)37-26-14-10-13-25(19-26)36-31-27-20-42(34(2,3)30(27)39-40-31)33(45)38-28(21-41(4)5)22-11-8-7-9-12-22;1-6-29(43)35-24-14-12-23(13-15-24)32(44)37-26-18-16-25(17-19-26)36-31-27-20-42(34(2,3)30(27)39-40-31)33(45)38-28(21-41(4)5)22-10-8-7-9-11-22/h2*6-9,11-12,15-18,25-26,28H,1,10,13-14,19-21H2,2-5H3,(H,35,43)(H,37,44)(H,38,45)(H2,36,39,40);6-15,25-26,28H,1,16-21H2,2-5H3,(H,35,43)(H,37,44)(H,38,45)(H2,36,39,40)/t25-,26+,28-;25-,26-,28-;25?,26?,28-/m111/s1.

What are the key properties of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3R)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3S)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3R)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3S)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 1838.34 g/mol, XLogP of 14.25, 30 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3R)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(1R,3S)-3-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-[[4-(prop-2-enoylamino)benzoyl]amino]cyclohexyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 159302527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).