1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-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-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate

C148H176N20O21 — CID 158374770

About 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-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-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate

1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-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-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate (PubChem CID 158374770) has the molecular formula C148H176N20O21 and a molecular weight of 2571.15 g/mol. Its IUPAC name is 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-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-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate.

Molecular Properties

• Compound Name: 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-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-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate
• PubChem CID: 158374770
• Molecular Formula: C148H176N20O21
• Molecular Weight: 2571.15 g/mol
• Exact Mass: 2569.33
• IUPAC Name: 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-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-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate
• 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)COc3ccc(OCc4ccccc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(C)=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc2n(n1)-c1ccc(NC(=O)OC)cc1C(=O)N1Cc3ccccc3C[C@H]1CO2
• InChI: InChI=1S/C45H51N5O6.C40H47N5O6.C32H41N5O4.C31H37N5O5/c1-4-6-23-48(24-7-5-2)45(54)41-25-32(3)50(47-41)42-22-17-36(27-40(42)44(53)49-28-35-16-12-11-15-34(35)26-37(49)29-51)46-43(52)31-56-39-20-18-38(19-21-39)55-30-33-13-9-8-10-14-33;1-4-6-19-43(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;1-5-7-15-35(16-8-6-2)32(41)29-17-22(3)37(34-29)30-14-13-26(33-23(4)39)19-28(30)31(40)36-20-25-12-10-9-11-24(25)18-27(36)21-38;1-4-6-14-34(15-7-5-2)30(38)26-18-28-36(33-26)27-13-12-23(32-31(39)40-3)17-25(27)29(37)35-19-22-11-9-8-10-21(22)16-24(35)20-41-28/h8-22,25,27,37,51H,4-7,23-24,26,28-31H2,1-3H3,(H,46,52);8-18,21,24,32,34,46H,4-7,19-20,22-23,25-26H2,1-3H3,(H,41,47)(H,50,51);9-14,17,19,27,38H,5-8,15-16,18,20-21H2,1-4H3,(H,33,39);8-13,17-18,24H,4-7,14-16,19-20H2,1-3H3,(H,32,39)/t37-;32-,34?;27-;24-/m0000/s1
• InChIKey: GVBAPWUVPALPDW-RVTVNPLXSA-N
• XLogP: 22.84
• TPSA: 485.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 51
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2571.15
LogP ≤ 5	22.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-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-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate?

The IUPAC name of 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-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-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate (CID 158374770) is 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-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-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate.

What is the SMILES notation for 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-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-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate?

The canonical SMILES for 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-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-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate 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)COc3ccc(OCc4ccccc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(C)=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc2n(n1)-c1ccc(NC(=O)OC)cc1C(=O)N1Cc3ccccc3C[C@H]1CO2.

What is the InChIKey of 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-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-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate?

The InChIKey is GVBAPWUVPALPDW-RVTVNPLXSA-N. The full InChI is InChI=1S/C45H51N5O6.C40H47N5O6.C32H41N5O4.C31H37N5O5/c1-4-6-23-48(24-7-5-2)45(54)41-25-32(3)50(47-41)42-22-17-36(27-40(42)44(53)49-28-35-16-12-11-15-34(35)26-37(49)29-51)46-43(52)31-56-39-20-18-38(19-21-39)55-30-33-13-9-8-10-14-33;1-4-6-19-43(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;1-5-7-15-35(16-8-6-2)32(41)29-17-22(3)37(34-29)30-14-13-26(33-23(4)39)19-28(30)31(40)36-20-25-12-10-9-11-24(25)18-27(36)21-38;1-4-6-14-34(15-7-5-2)30(38)26-18-28-36(33-26)27-13-12-23(32-31(39)40-3)17-25(27)29(37)35-19-22-11-9-8-10-21(22)16-24(35)20-41-28/h8-22,25,27,37,51H,4-7,23-24,26,28-31H2,1-3H3,(H,46,52);8-18,21,24,32,34,46H,4-7,19-20,22-23,25-26H2,1-3H3,(H,41,47)(H,50,51);9-14,17,19,27,38H,5-8,15-16,18,20-21H2,1-4H3,(H,33,39);8-13,17-18,24H,4-7,14-16,19-20H2,1-3H3,(H,32,39)/t37-;32-,34?;27-;24-/m0000/s1.

What are the key properties of 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-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-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate?

1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-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-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate has a molecular weight of 2571.15 g/mol, XLogP of 22.84, 51 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-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-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate is sourced from PubChem (CID 158374770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).