bis((6R)-3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide);3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclohexane]-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[3-[(E)-2-oxopent-3-enyl]benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide;ethane

C137H171N27O12 — CID 167619886

About bis((6R)-3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide);3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclohexane]-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[3-[(E)-2-oxopent-3-enyl]benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide;ethane

bis((6R)-3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide);3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclohexane]-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[3-[(E)-2-oxopent-3-enyl]benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide;ethane (PubChem CID 167619886) has the molecular formula C137H171N27O12 and a molecular weight of 2388.05 g/mol. Its IUPAC name is bis((6R)-3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide);3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclohexane]-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[3-[(E)-2-oxopent-3-enyl]benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide;ethane.

Molecular Properties

• Compound Name: bis((6R)-3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide);3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclohexane]-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[3-[(E)-2-oxopent-3-enyl]benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide;ethane
• PubChem CID: 167619886
• Molecular Formula: C137H171N27O12
• Molecular Weight: 2388.05 g/mol
• Exact Mass: 2386.36
• IUPAC Name: bis((6R)-3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide);3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclohexane]-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[3-[(E)-2-oxopent-3-enyl]benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide;ethane
• SMILES: C/C=C/C(=O)Cc1cccc(C(=O)Nc2nn(C)c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c1.C/C=C/C(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C32CCCCC2)cc1.C/C=C/C(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)[C@@H]3c2ccccc2)cc1.C/C=C/C(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)[C@@H]3c2ccccc2)cc1.CC.CC.CC.CC
• InChI: InChI=1S/2C33H35N7O3.C32H39N7O3.C31H38N6O3.4C2H6/c2*1-4-11-28(41)34-25-18-16-24(17-19-25)32(42)36-31-26-20-40(30(29(26)37-38-31)23-14-9-6-10-15-23)33(43)35-27(21-39(2)3)22-12-7-5-8-13-22;1-4-11-27(40)33-24-16-14-23(15-17-24)30(41)35-29-25-20-39(32(28(25)36-37-29)18-9-6-10-19-32)31(42)34-26(21-38(2)3)22-12-7-5-8-13-22;1-7-12-24(38)18-21-13-11-16-23(17-21)29(39)33-28-25-19-37(31(2,3)27(25)36(6)34-28)30(40)32-26(20-35(4)5)22-14-9-8-10-15-22;4*1-2/h2*4-19,27,30H,20-21H2,1-3H3,(H,34,41)(H,35,43)(H2,36,37,38,42);4-5,7-8,11-17,26H,6,9-10,18-21H2,1-3H3,(H,33,40)(H,34,42)(H2,35,36,37,41);7-17,26H,18-20H2,1-6H3,(H,32,40)(H,33,34,39);4*1-2H3/b3*11-4+;12-7+;;;;/t2*27-,30-;2*26-;;;;/m1111..../s1
• InChIKey: MHBPCOSGBTUKSB-HBPNFVELSA-N
• XLogP: 23.88
• TPSA: 466.95 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2388.05
LogP ≤ 5	23.88
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((6R)-3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide);3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclohexane]-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[3-[(E)-2-oxopent-3-enyl]benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide;ethane?

The IUPAC name of bis((6R)-3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide);3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclohexane]-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[3-[(E)-2-oxopent-3-enyl]benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide;ethane (CID 167619886) is bis((6R)-3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide);3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclohexane]-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[3-[(E)-2-oxopent-3-enyl]benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide;ethane.

What is the SMILES notation for bis((6R)-3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide);3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclohexane]-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[3-[(E)-2-oxopent-3-enyl]benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide;ethane?

The canonical SMILES for bis((6R)-3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide);3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclohexane]-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[3-[(E)-2-oxopent-3-enyl]benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide;ethane is C/C=C/C(=O)Cc1cccc(C(=O)Nc2nn(C)c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c1.C/C=C/C(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C32CCCCC2)cc1.C/C=C/C(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)[C@@H]3c2ccccc2)cc1.C/C=C/C(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)[C@@H]3c2ccccc2)cc1.CC.CC.CC.CC.

What is the InChIKey of bis((6R)-3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide);3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclohexane]-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[3-[(E)-2-oxopent-3-enyl]benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide;ethane?

The InChIKey is MHBPCOSGBTUKSB-HBPNFVELSA-N. The full InChI is InChI=1S/2C33H35N7O3.C32H39N7O3.C31H38N6O3.4C2H6/c2*1-4-11-28(41)34-25-18-16-24(17-19-25)32(42)36-31-26-20-40(30(29(26)37-38-31)23-14-9-6-10-15-23)33(43)35-27(21-39(2)3)22-12-7-5-8-13-22;1-4-11-27(40)33-24-16-14-23(15-17-24)30(41)35-29-25-20-39(32(28(25)36-37-29)18-9-6-10-19-32)31(42)34-26(21-38(2)3)22-12-7-5-8-13-22;1-7-12-24(38)18-21-13-11-16-23(17-21)29(39)33-28-25-19-37(31(2,3)27(25)36(6)34-28)30(40)32-26(20-35(4)5)22-14-9-8-10-15-22;4*1-2/h2*4-19,27,30H,20-21H2,1-3H3,(H,34,41)(H,35,43)(H2,36,37,38,42);4-5,7-8,11-17,26H,6,9-10,18-21H2,1-3H3,(H,33,40)(H,34,42)(H2,35,36,37,41);7-17,26H,18-20H2,1-6H3,(H,32,40)(H,33,34,39);4*1-2H3/b3*11-4+;12-7+;;;;/t2*27-,30-;2*26-;;;;/m1111..../s1.

What are the key properties of bis((6R)-3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide);3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclohexane]-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[3-[(E)-2-oxopent-3-enyl]benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide;ethane?

bis((6R)-3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide);3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclohexane]-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[3-[(E)-2-oxopent-3-enyl]benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide;ethane has a molecular weight of 2388.05 g/mol, XLogP of 23.88, 35 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis((6R)-3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide);3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclohexane]-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[3-[(E)-2-oxopent-3-enyl]benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide;ethane is sourced from PubChem (CID 167619886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).