methyl N-[(5E,8S)-14-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-10-methyl-9-oxo-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),5,12-trien-8-yl]carbamate

C40H48N8O7 — CID 90291892

About methyl N-[(5E,8S)-14-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-10-methyl-9-oxo-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),5,12-trien-8-yl]carbamate

methyl N-[(5E,8S)-14-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-10-methyl-9-oxo-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),5,12-trien-8-yl]carbamate (PubChem CID 90291892) has the molecular formula C40H48N8O7 and a molecular weight of 752.87 g/mol. Its IUPAC name is methyl N-[(5E,8S)-14-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-10-methyl-9-oxo-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),5,12-trien-8-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(5E,8S)-14-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-10-methyl-9-oxo-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),5,12-trien-8-yl]carbamate
• PubChem CID: 90291892
• Molecular Formula: C40H48N8O7
• Molecular Weight: 752.87 g/mol
• Exact Mass: 752.36
• IUPAC Name: methyl N-[(5E,8S)-14-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-10-methyl-9-oxo-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),5,12-trien-8-yl]carbamate
• SMILES: COC(=O)N[C@H]1C/C=C/COCc2[nH]c(nc2-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)CN(C)C1=O
• InChI: InChI=1S/C40H48N8O7/c1-24(2)34(46-40(52)54-5)38(50)48-19-8-10-32(48)36-41-21-30(43-36)27-15-11-25(12-16-27)26-13-17-28(18-14-26)35-31-23-55-20-7-6-9-29(44-39(51)53-4)37(49)47(3)22-33(42-31)45-35/h6-7,11-18,21,24,29,32,34H,8-10,19-20,22-23H2,1-5H3,(H,41,43)(H,42,45)(H,44,51)(H,46,52)/b7-6+/t29-,32-,34-/m0/s1
• InChIKey: TWTFAOUBYBTJFT-MZHFXXNQSA-N
• XLogP: 5.34
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.87
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(5E,8S)-14-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-10-methyl-9-oxo-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),5,12-trien-8-yl]carbamate?

The IUPAC name of methyl N-[(5E,8S)-14-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-10-methyl-9-oxo-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),5,12-trien-8-yl]carbamate (CID 90291892) is methyl N-[(5E,8S)-14-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-10-methyl-9-oxo-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),5,12-trien-8-yl]carbamate.

What is the SMILES notation for methyl N-[(5E,8S)-14-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-10-methyl-9-oxo-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),5,12-trien-8-yl]carbamate?

The canonical SMILES for methyl N-[(5E,8S)-14-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-10-methyl-9-oxo-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),5,12-trien-8-yl]carbamate is COC(=O)N[C@H]1C/C=C/COCc2[nH]c(nc2-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)CN(C)C1=O.

What is the InChIKey of methyl N-[(5E,8S)-14-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-10-methyl-9-oxo-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),5,12-trien-8-yl]carbamate?

The InChIKey is TWTFAOUBYBTJFT-MZHFXXNQSA-N. The full InChI is InChI=1S/C40H48N8O7/c1-24(2)34(46-40(52)54-5)38(50)48-19-8-10-32(48)36-41-21-30(43-36)27-15-11-25(12-16-27)26-13-17-28(18-14-26)35-31-23-55-20-7-6-9-29(44-39(51)53-4)37(49)47(3)22-33(42-31)45-35/h6-7,11-18,21,24,29,32,34H,8-10,19-20,22-23H2,1-5H3,(H,41,43)(H,42,45)(H,44,51)(H,46,52)/b7-6+/t29-,32-,34-/m0/s1.

What are the key properties of methyl N-[(5E,8S)-14-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-10-methyl-9-oxo-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),5,12-trien-8-yl]carbamate?

methyl N-[(5E,8S)-14-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-10-methyl-9-oxo-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),5,12-trien-8-yl]carbamate has a molecular weight of 752.87 g/mol, XLogP of 5.34, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(5E,8S)-14-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-10-methyl-9-oxo-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),5,12-trien-8-yl]carbamate is sourced from PubChem (CID 90291892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).