2-benzyl-3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-oxopropanoic acid;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

C116H137N15O15 — CID 159621777

About 2-benzyl-3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-oxopropanoic acid;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

2-benzyl-3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-oxopropanoic acid;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 159621777) has the molecular formula C116H137N15O15 and a molecular weight of 1981.46 g/mol. Its IUPAC name is 2-benzyl-3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-oxopropanoic acid;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-benzyl-3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-oxopropanoic acid;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 159621777
• Molecular Formula: C116H137N15O15
• Molecular Weight: 1981.46 g/mol
• Exact Mass: 1980.04
• IUPAC Name: 2-benzyl-3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-oxopropanoic acid;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(Cc3ccccc3)C(=O)O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C40H47N5O6.C38H45N5O5.C38H45N5O4/c1-4-6-19-43(20-7-5-2)39(49)35-21-27(3)45(42-35)36-18-17-31(41-37(47)34(40(50)51)22-28-13-9-8-10-14-28)24-33(36)38(48)44-25-30-16-12-11-15-29(30)23-32(44)26-46;1-4-6-19-41(20-7-5-2)38(47)34-21-27(3)43(40-34)35-18-17-30(39-36(45)26-48-32-15-9-8-10-16-32)23-33(35)37(46)42-24-29-14-12-11-13-28(29)22-31(42)25-44;1-4-6-19-41(20-7-5-2)38(47)34-21-27(3)43(40-34)35-18-17-31(39-36(45)22-28-13-9-8-10-14-28)24-33(35)37(46)42-25-30-16-12-11-15-29(30)23-32(42)26-44/h8-18,21,24,32,34,46H,4-7,19-20,22-23,25-26H2,1-3H3,(H,41,47)(H,50,51);8-18,21,23,31,44H,4-7,19-20,22,24-26H2,1-3H3,(H,39,45);8-18,21,24,32,44H,4-7,19-20,22-23,25-26H2,1-3H3,(H,39,45)/t32-,34?;31-;32-/m000/s1
• InChIKey: MNZDDKOABWCQSZ-FRRGYPJVSA-N
• XLogP: 17.43
• TPSA: 369.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 42
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1981.46
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-oxopropanoic acid;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of 2-benzyl-3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-oxopropanoic acid;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 159621777) is 2-benzyl-3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-oxopropanoic acid;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 2-benzyl-3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-oxopropanoic acid;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 2-benzyl-3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-oxopropanoic acid;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(Cc3ccccc3)C(=O)O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of 2-benzyl-3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-oxopropanoic acid;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is MNZDDKOABWCQSZ-FRRGYPJVSA-N. The full InChI is InChI=1S/C40H47N5O6.C38H45N5O5.C38H45N5O4/c1-4-6-19-43(20-7-5-2)39(49)35-21-27(3)45(42-35)36-18-17-31(41-37(47)34(40(50)51)22-28-13-9-8-10-14-28)24-33(36)38(48)44-25-30-16-12-11-15-29(30)23-32(44)26-46;1-4-6-19-41(20-7-5-2)38(47)34-21-27(3)43(40-34)35-18-17-30(39-36(45)26-48-32-15-9-8-10-16-32)23-33(35)37(46)42-24-29-14-12-11-13-28(29)22-31(42)25-44;1-4-6-19-41(20-7-5-2)38(47)34-21-27(3)43(40-34)35-18-17-31(39-36(45)22-28-13-9-8-10-14-28)24-33(35)37(46)42-25-30-16-12-11-15-29(30)23-32(42)26-44/h8-18,21,24,32,34,46H,4-7,19-20,22-23,25-26H2,1-3H3,(H,41,47)(H,50,51);8-18,21,23,31,44H,4-7,19-20,22,24-26H2,1-3H3,(H,39,45);8-18,21,24,32,44H,4-7,19-20,22-23,25-26H2,1-3H3,(H,39,45)/t32-,34?;31-;32-/m000/s1.

What are the key properties of 2-benzyl-3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-oxopropanoic acid;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

2-benzyl-3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-oxopropanoic acid;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1981.46 g/mol, XLogP of 17.43, 42 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-3-oxopropanoic acid;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159621777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).