methyl N-[11-[butyl-[7-[4-[[4-[2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-2-oxoethoxy]phenoxy]methyl]phenyl]-6,6-dimethylheptyl]carbamoyl]-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

C81H96N10O11 — CID 123136245

About methyl N-[11-[butyl-[7-[4-[[4-[2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-2-oxoethoxy]phenoxy]methyl]phenyl]-6,6-dimethylheptyl]carbamoyl]-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

methyl N-[11-[butyl-[7-[4-[[4-[2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-2-oxoethoxy]phenoxy]methyl]phenyl]-6,6-dimethylheptyl]carbamoyl]-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 123136245) has the molecular formula C81H96N10O11 and a molecular weight of 1385.72 g/mol. Its IUPAC name is methyl N-[11-[butyl-[7-[4-[[4-[2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-2-oxoethoxy]phenoxy]methyl]phenyl]-6,6-dimethylheptyl]carbamoyl]-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: methyl N-[11-[butyl-[7-[4-[[4-[2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-2-oxoethoxy]phenoxy]methyl]phenyl]-6,6-dimethylheptyl]carbamoyl]-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: 123136245
• Molecular Formula: C81H96N10O11
• Molecular Weight: 1385.72 g/mol
• Exact Mass: 1384.73
• IUPAC Name: methyl N-[11-[butyl-[7-[4-[[4-[2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-2-oxoethoxy]phenoxy]methyl]phenyl]-6,6-dimethylheptyl]carbamoyl]-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)COc3ccc(OCc4ccc(CC(C)(C)CCCCCN(CCCC)C(=O)c5cc6n(n5)-c5ccc(NC(=O)OC)cc5C(=O)N5Cc7ccccc7CC5CO6)cc4)cc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C81H96N10O11/c1-8-11-38-86(39-12-9-2)78(96)70-42-55(4)90(84-70)72-35-29-62(45-68(72)76(94)88-49-60-23-17-15-21-58(60)43-64(88)51-92)82-74(93)54-101-67-33-31-66(32-34-67)100-52-57-27-25-56(26-28-57)48-81(5,6)37-19-14-20-41-87(40-13-10-3)79(97)71-47-75-91(85-71)73-36-30-63(83-80(98)99-7)46-69(73)77(95)89-50-61-24-18-16-22-59(61)44-65(89)53-102-75/h15-18,21-36,42,45-47,64-65,92H,8-14,19-20,37-41,43-44,48-54H2,1-7H3,(H,82,93)(H,83,98)
• InChIKey: HXFBRRRPXMZXMT-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 232.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.72
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[11-[butyl-[7-[4-[[4-[2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-2-oxoethoxy]phenoxy]methyl]phenyl]-6,6-dimethylheptyl]carbamoyl]-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 methyl N-[11-[butyl-[7-[4-[[4-[2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-2-oxoethoxy]phenoxy]methyl]phenyl]-6,6-dimethylheptyl]carbamoyl]-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 123136245) is methyl N-[11-[butyl-[7-[4-[[4-[2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-2-oxoethoxy]phenoxy]methyl]phenyl]-6,6-dimethylheptyl]carbamoyl]-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 methyl N-[11-[butyl-[7-[4-[[4-[2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-2-oxoethoxy]phenoxy]methyl]phenyl]-6,6-dimethylheptyl]carbamoyl]-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 methyl N-[11-[butyl-[7-[4-[[4-[2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-2-oxoethoxy]phenoxy]methyl]phenyl]-6,6-dimethylheptyl]carbamoyl]-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)COc3ccc(OCc4ccc(CC(C)(C)CCCCCN(CCCC)C(=O)c5cc6n(n5)-c5ccc(NC(=O)OC)cc5C(=O)N5Cc7ccccc7CC5CO6)cc4)cc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

What is the InChIKey of methyl N-[11-[butyl-[7-[4-[[4-[2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-2-oxoethoxy]phenoxy]methyl]phenyl]-6,6-dimethylheptyl]carbamoyl]-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 HXFBRRRPXMZXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H96N10O11/c1-8-11-38-86(39-12-9-2)78(96)70-42-55(4)90(84-70)72-35-29-62(45-68(72)76(94)88-49-60-23-17-15-21-58(60)43-64(88)51-92)82-74(93)54-101-67-33-31-66(32-34-67)100-52-57-27-25-56(26-28-57)48-81(5,6)37-19-14-20-41-87(40-13-10-3)79(97)71-47-75-91(85-71)73-36-30-63(83-80(98)99-7)46-69(73)77(95)89-50-61-24-18-16-22-59(61)44-65(89)53-102-75/h15-18,21-36,42,45-47,64-65,92H,8-14,19-20,37-41,43-44,48-54H2,1-7H3,(H,82,93)(H,83,98).

What are the key properties of methyl N-[11-[butyl-[7-[4-[[4-[2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-2-oxoethoxy]phenoxy]methyl]phenyl]-6,6-dimethylheptyl]carbamoyl]-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?

methyl N-[11-[butyl-[7-[4-[[4-[2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-2-oxoethoxy]phenoxy]methyl]phenyl]-6,6-dimethylheptyl]carbamoyl]-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 1385.72 g/mol, XLogP of 13.77, 30 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[11-[butyl-[7-[4-[[4-[2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-2-oxoethoxy]phenoxy]methyl]phenyl]-6,6-dimethylheptyl]carbamoyl]-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 123136245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).