N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[3-[[4-(prop-2-enoylamino)benzoyl]amino]benzoyl]amino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide

C35H40N8O4 — CID 121443951

About N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[3-[[4-(prop-2-enoylamino)benzoyl]amino]benzoyl]amino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[3-[[4-(prop-2-enoylamino)benzoyl]amino]benzoyl]amino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide (PubChem CID 121443951) has the molecular formula C35H40N8O4 and a molecular weight of 636.76 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[3-[[4-(prop-2-enoylamino)benzoyl]amino]benzoyl]amino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[3-[[4-(prop-2-enoylamino)benzoyl]amino]benzoyl]amino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide
• PubChem CID: 121443951
• Molecular Formula: C35H40N8O4
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.32
• IUPAC Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[3-[[4-(prop-2-enoylamino)benzoyl]amino]benzoyl]amino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)NC3NNC4=C3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)c2)cc1
• InChI: InChI=1S/C35H40N8O4/c1-6-29(44)36-25-17-15-23(16-18-25)32(45)37-26-14-10-13-24(19-26)33(46)39-31-27-20-43(35(2,3)30(27)40-41-31)34(47)38-28(21-42(4)5)22-11-8-7-9-12-22/h6-19,28,31,40-41H,1,20-21H2,2-5H3,(H,36,44)(H,37,45)(H,38,47)(H,39,46)/t28-,31?/m1/s1
• InChIKey: KILKCOISEYTNAG-ZZTVPSNHSA-N
• XLogP: 3.59
• TPSA: 146.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-[[3-[[4-(prop-2-enoylamino)benzoyl]amino]benzoyl]amino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide?

The IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[3-[[4-(prop-2-enoylamino)benzoyl]amino]benzoyl]amino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide (CID 121443951) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[3-[[4-(prop-2-enoylamino)benzoyl]amino]benzoyl]amino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide.

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

The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[3-[[4-(prop-2-enoylamino)benzoyl]amino]benzoyl]amino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide is C=CC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)NC3NNC4=C3CN(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-[[3-[[4-(prop-2-enoylamino)benzoyl]amino]benzoyl]amino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide?

The InChIKey is KILKCOISEYTNAG-ZZTVPSNHSA-N. The full InChI is InChI=1S/C35H40N8O4/c1-6-29(44)36-25-17-15-23(16-18-25)32(45)37-26-14-10-13-24(19-26)33(46)39-31-27-20-43(35(2,3)30(27)40-41-31)34(47)38-28(21-42(4)5)22-11-8-7-9-12-22/h6-19,28,31,40-41H,1,20-21H2,2-5H3,(H,36,44)(H,37,45)(H,38,47)(H,39,46)/t28-,31?/m1/s1.

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

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[3-[[4-(prop-2-enoylamino)benzoyl]amino]benzoyl]amino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide has a molecular weight of 636.76 g/mol, XLogP of 3.59, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[3-[[4-(prop-2-enoylamino)benzoyl]amino]benzoyl]amino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide is sourced from PubChem (CID 121443951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).