4-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-cyclohexyl-4-oxobutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-7H-pyrrolo[1,2-a]imidazole-2-carboxamide;N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C123H153N17O17 — CID 157220951

About 4-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-cyclohexyl-4-oxobutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-7H-pyrrolo[1,2-a]imidazole-2-carboxamide;N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

4-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-cyclohexyl-4-oxobutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-7H-pyrrolo[1,2-a]imidazole-2-carboxamide;N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 157220951) has the molecular formula C123H153N17O17 and a molecular weight of 2141.68 g/mol. Its IUPAC name is 4-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-cyclohexyl-4-oxobutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-7H-pyrrolo[1,2-a]imidazole-2-carboxamide;N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-cyclohexyl-4-oxobutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-7H-pyrrolo[1,2-a]imidazole-2-carboxamide;N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 157220951
• Molecular Formula: C123H153N17O17
• Molecular Weight: 2141.68 g/mol
• Exact Mass: 2140.16
• IUPAC Name: 4-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-cyclohexyl-4-oxobutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-7H-pyrrolo[1,2-a]imidazole-2-carboxamide;N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCC(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CC(=O)O)C3CCCCC3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3CC(=O)N(CCc4ccc(OC)c(OC)c4)C3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4c(n3)CC=C4)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C45H56N6O7.C41H54N4O6.C37H43N7O4/c1-6-8-19-48(20-9-7-2)45(56)38-22-30(3)51(47-38)39-16-15-35(26-37(39)44(55)50-28-33-13-11-10-12-32(33)24-36(50)29-52)46-43(54)34-25-42(53)49(27-34)21-18-31-14-17-40(57-4)41(23-31)58-5;1-4-6-13-29(14-7-5-2)39(49)36-21-27(3)45(43-36)37-20-19-32(42-40(50)34(24-38(47)48)28-15-9-8-10-16-28)23-35(37)41(51)44-25-31-18-12-11-17-30(31)22-33(44)26-46;1-4-6-16-41(17-7-5-2)37(48)31-19-25(3)44(40-31)33-15-14-28(38-35(46)32-23-42-18-10-13-34(42)39-32)21-30(33)36(47)43-22-27-12-9-8-11-26(27)20-29(43)24-45/h10-17,22-23,26,34,36,52H,6-9,18-21,24-25,27-29H2,1-5H3,(H,46,54);11-12,17-21,23,28-29,33-34,46H,4-10,13-16,22,24-26H2,1-3H3,(H,42,50)(H,47,48);8-12,14-15,18-19,21,23,29,45H,4-7,13,16-17,20,22,24H2,1-3H3,(H,38,46)/t34?,36-;33-,34?;29-/m000/s1
• InChIKey: ASZFJGYTSICPAA-WBXPJWOQSA-N
• XLogP: 18.62
• TPSA: 413.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 45
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2141.68
LogP ≤ 5	18.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-cyclohexyl-4-oxobutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-7H-pyrrolo[1,2-a]imidazole-2-carboxamide;N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of 4-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-cyclohexyl-4-oxobutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-7H-pyrrolo[1,2-a]imidazole-2-carboxamide;N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 157220951) is 4-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-cyclohexyl-4-oxobutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-7H-pyrrolo[1,2-a]imidazole-2-carboxamide;N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 4-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-cyclohexyl-4-oxobutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-7H-pyrrolo[1,2-a]imidazole-2-carboxamide;N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 4-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-cyclohexyl-4-oxobutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-7H-pyrrolo[1,2-a]imidazole-2-carboxamide;N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCC(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CC(=O)O)C3CCCCC3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3CC(=O)N(CCc4ccc(OC)c(OC)c4)C3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4c(n3)CC=C4)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of 4-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-cyclohexyl-4-oxobutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-7H-pyrrolo[1,2-a]imidazole-2-carboxamide;N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is ASZFJGYTSICPAA-WBXPJWOQSA-N. The full InChI is InChI=1S/C45H56N6O7.C41H54N4O6.C37H43N7O4/c1-6-8-19-48(20-9-7-2)45(56)38-22-30(3)51(47-38)39-16-15-35(26-37(39)44(55)50-28-33-13-11-10-12-32(33)24-36(50)29-52)46-43(54)34-25-42(53)49(27-34)21-18-31-14-17-40(57-4)41(23-31)58-5;1-4-6-13-29(14-7-5-2)39(49)36-21-27(3)45(43-36)37-20-19-32(42-40(50)34(24-38(47)48)28-15-9-8-10-16-28)23-35(37)41(51)44-25-31-18-12-11-17-30(31)22-33(44)26-46;1-4-6-16-41(17-7-5-2)37(48)31-19-25(3)44(40-31)33-15-14-28(38-35(46)32-23-42-18-10-13-34(42)39-32)21-30(33)36(47)43-22-27-12-9-8-11-26(27)20-29(43)24-45/h10-17,22-23,26,34,36,52H,6-9,18-21,24-25,27-29H2,1-5H3,(H,46,54);11-12,17-21,23,28-29,33-34,46H,4-10,13-16,22,24-26H2,1-3H3,(H,42,50)(H,47,48);8-12,14-15,18-19,21,23,29,45H,4-7,13,16-17,20,22,24H2,1-3H3,(H,38,46)/t34?,36-;33-,34?;29-/m000/s1.

What are the key properties of 4-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-cyclohexyl-4-oxobutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-7H-pyrrolo[1,2-a]imidazole-2-carboxamide;N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

4-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-cyclohexyl-4-oxobutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-7H-pyrrolo[1,2-a]imidazole-2-carboxamide;N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2141.68 g/mol, XLogP of 18.62, 45 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-cyclohexyl-4-oxobutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-7H-pyrrolo[1,2-a]imidazole-2-carboxamide;N,N-dibutyl-1-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 157220951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).