methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2R)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C47H46N8O7 — CID 46932135

About methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2R)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2R)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 46932135) has the molecular formula C47H46N8O7 and a molecular weight of 834.93 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2R)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2R)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 46932135
• Molecular Formula: C47H46N8O7
• Molecular Weight: 834.93 g/mol
• Exact Mass: 834.35
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2R)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@@H]1c1ncc(-c2ccc3c(c2)Cc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)ccc2O3)[nH]1)c1ccccc1
• InChI: InChI=1S/C47H46N8O7/c1-60-46(58)52-40(28-11-5-3-6-12-28)44(56)54-21-9-15-36(54)42-48-26-34(50-42)30-17-19-38-32(23-30)25-33-24-31(18-20-39(33)62-38)35-27-49-43(51-35)37-16-10-22-55(37)45(57)41(53-47(59)61-2)29-13-7-4-8-14-29/h3-8,11-14,17-20,23-24,26-27,36-37,40-41H,9-10,15-16,21-22,25H2,1-2H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t36-,37+,40+,41?/m0/s1
• InChIKey: UGRSUGXHKIXCLW-WJHJBWPGSA-N
• XLogP: 7.68
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.93
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2R)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2R)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 46932135) is methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2R)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2R)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2R)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@@H]1c1ncc(-c2ccc3c(c2)Cc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)ccc2O3)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2R)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is UGRSUGXHKIXCLW-WJHJBWPGSA-N. The full InChI is InChI=1S/C47H46N8O7/c1-60-46(58)52-40(28-11-5-3-6-12-28)44(56)54-21-9-15-36(54)42-48-26-34(50-42)30-17-19-38-32(23-30)25-33-24-31(18-20-39(33)62-38)35-27-49-43(51-35)37-16-10-22-55(37)45(57)41(53-47(59)61-2)29-13-7-4-8-14-29/h3-8,11-14,17-20,23-24,26-27,36-37,40-41H,9-10,15-16,21-22,25H2,1-2H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t36-,37+,40+,41?/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2R)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2R)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 834.93 g/mol, XLogP of 7.68, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2R)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 46932135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).