methyl N-[2-[(1R,3S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C49H56N8O7 — CID 146518705

About methyl N-[2-[(1R,3S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[2-[(1R,3S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 146518705) has the molecular formula C49H56N8O7 and a molecular weight of 869.04 g/mol. Its IUPAC name is methyl N-[2-[(1R,3S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(1R,3S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 146518705
• Molecular Formula: C49H56N8O7
• Molecular Weight: 869.04 g/mol
• Exact Mass: 868.43
• IUPAC Name: methyl N-[2-[(1R,3S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: CC#Cc1cc(-c2cnc([C@@H]3C4CC[C@H](C4)N3C(=O)C(NC(=O)OC)C3CCOCC3)[nH]2)ccc1-c1ccc2c(ccc3[nH]c([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)nc32)c1
• InChI: InChI=1S/C49H56N8O7/c1-6-8-29-24-32(38-26-50-45(52-38)43-33-10-14-34(25-33)57(43)47(59)41(55-49(61)63-5)28-18-21-64-22-19-28)12-15-35(29)30-11-16-36-31(23-30)13-17-37-42(36)53-44(51-37)39-9-7-20-56(39)46(58)40(27(2)3)54-48(60)62-4/h11-13,15-17,23-24,26-28,33-34,39-41,43H,7,9-10,14,18-22,25H2,1-5H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t33?,34-,39+,40+,41?,43+/m1/s1
• InChIKey: IWBHTVBWYCYUSW-YCLSGLLHSA-N
• XLogP: 7.39
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.04
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(1R,3S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[(1R,3S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 146518705) is methyl N-[2-[(1R,3S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(1R,3S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[(1R,3S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is CC#Cc1cc(-c2cnc([C@@H]3C4CC[C@H](C4)N3C(=O)C(NC(=O)OC)C3CCOCC3)[nH]2)ccc1-c1ccc2c(ccc3[nH]c([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)nc32)c1.

What is the InChIKey of methyl N-[2-[(1R,3S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is IWBHTVBWYCYUSW-YCLSGLLHSA-N. The full InChI is InChI=1S/C49H56N8O7/c1-6-8-29-24-32(38-26-50-45(52-38)43-33-10-14-34(25-33)57(43)47(59)41(55-49(61)63-5)28-18-21-64-22-19-28)12-15-35(29)30-11-16-36-31(23-30)13-17-37-42(36)53-44(51-37)39-9-7-20-56(39)46(58)40(27(2)3)54-48(60)62-4/h11-13,15-17,23-24,26-28,33-34,39-41,43H,7,9-10,14,18-22,25H2,1-5H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t33?,34-,39+,40+,41?,43+/m1/s1.

What are the key properties of methyl N-[2-[(1R,3S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[2-[(1R,3S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 869.04 g/mol, XLogP of 7.39, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(1R,3S)-3-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 146518705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).