methyl N-[(2S,8S,12Z)-18-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),12,17-trien-8-yl]carbamate

C45H54N8O7 — CID 71522675

About methyl N-[(2S,8S,12Z)-18-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),12,17-trien-8-yl]carbamate

methyl N-[(2S,8S,12Z)-18-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),12,17-trien-8-yl]carbamate (PubChem CID 71522675) has the molecular formula C45H54N8O7 and a molecular weight of 818.98 g/mol. Its IUPAC name is methyl N-[(2S,8S,12Z)-18-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),12,17-trien-8-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,8S,12Z)-18-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),12,17-trien-8-yl]carbamate
• PubChem CID: 71522675
• Molecular Formula: C45H54N8O7
• Molecular Weight: 818.98 g/mol
• Exact Mass: 818.41
• IUPAC Name: methyl N-[(2S,8S,12Z)-18-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),12,17-trien-8-yl]carbamate
• SMILES: COC(=O)N[C@H]1CCC/C=C\COCc2[nH]c(nc2-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C45H54N8O7/c1-26(2)38(51-45(57)59-4)43(55)53-36-22-31(36)23-37(53)40-46-24-33(47-40)29-16-12-27(13-17-29)28-14-18-30(19-15-28)39-34-25-60-21-8-6-5-7-10-32(49-44(56)58-3)42(54)52-20-9-11-35(52)41(48-34)50-39/h6,8,12-19,24,26,31-32,35-38H,5,7,9-11,20-23,25H2,1-4H3,(H,46,47)(H,48,50)(H,49,56)(H,51,57)/b8-6-/t31-,32+,35+,36-,37+,38+/m1/s1
• InChIKey: BAUSWOPBWYTXQU-DOIRCIOESA-N
• XLogP: 6.82
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.98
LogP ≤ 5	6.82
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-[(2S,8S,12Z)-18-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),12,17-trien-8-yl]carbamate?

The IUPAC name of methyl N-[(2S,8S,12Z)-18-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),12,17-trien-8-yl]carbamate (CID 71522675) is methyl N-[(2S,8S,12Z)-18-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),12,17-trien-8-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,8S,12Z)-18-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),12,17-trien-8-yl]carbamate?

The canonical SMILES for methyl N-[(2S,8S,12Z)-18-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),12,17-trien-8-yl]carbamate is COC(=O)N[C@H]1CCC/C=C\COCc2[nH]c(nc2-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[C@@H]2CCCN2C1=O.

What is the InChIKey of methyl N-[(2S,8S,12Z)-18-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),12,17-trien-8-yl]carbamate?

The InChIKey is BAUSWOPBWYTXQU-DOIRCIOESA-N. The full InChI is InChI=1S/C45H54N8O7/c1-26(2)38(51-45(57)59-4)43(55)53-36-22-31(36)23-37(53)40-46-24-33(47-40)29-16-12-27(13-17-29)28-14-18-30(19-15-28)39-34-25-60-21-8-6-5-7-10-32(49-44(56)58-3)42(54)52-20-9-11-35(52)41(48-34)50-39/h6,8,12-19,24,26,31-32,35-38H,5,7,9-11,20-23,25H2,1-4H3,(H,46,47)(H,48,50)(H,49,56)(H,51,57)/b8-6-/t31-,32+,35+,36-,37+,38+/m1/s1.

What are the key properties of methyl N-[(2S,8S,12Z)-18-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),12,17-trien-8-yl]carbamate?

methyl N-[(2S,8S,12Z)-18-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),12,17-trien-8-yl]carbamate has a molecular weight of 818.98 g/mol, XLogP of 6.82, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,8S,12Z)-18-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),12,17-trien-8-yl]carbamate is sourced from PubChem (CID 71522675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).