methyl N-[(1R)-2-[(2S)-2-[4-[10-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C50H48N8O7 — CID 159387394

About methyl N-[(1R)-2-[(2S)-2-[4-[10-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[4-[10-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 159387394) has the molecular formula C50H48N8O7 and a molecular weight of 872.98 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[4-[10-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[4-[10-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 159387394
• Molecular Formula: C50H48N8O7
• Molecular Weight: 872.98 g/mol
• Exact Mass: 872.36
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[4-[10-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3COc3cc(C4=CN=C([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)C4)ccc3-2)[nH]1)c1ccccc1
• InChI: InChI=1S/C50H48N8O7/c1-63-49(61)54-44(30-11-5-3-6-12-30)47(59)56-21-9-15-40(56)37-24-35(27-51-37)32-17-19-36-42-25-34-23-33(18-20-39(34)58(42)29-65-43(36)26-32)38-28-52-46(53-38)41-16-10-22-57(41)48(60)45(55-50(62)64-2)31-13-7-4-8-14-31/h3-8,11-14,17-20,23,25-28,40-41,44-45H,9-10,15-16,21-22,24,29H2,1-2H3,(H,52,53)(H,54,61)(H,55,62)/t40-,41-,44+,45?/m0/s1
• InChIKey: LLRDEYHDYZKVNM-PVIFFURBSA-N
• XLogP: 8.08
• TPSA: 172.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.98
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[4-[10-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[4-[10-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 159387394) is methyl N-[(1R)-2-[(2S)-2-[4-[10-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[4-[10-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[4-[10-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3COc3cc(C4=CN=C([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)C4)ccc3-2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[4-[10-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is LLRDEYHDYZKVNM-PVIFFURBSA-N. The full InChI is InChI=1S/C50H48N8O7/c1-63-49(61)54-44(30-11-5-3-6-12-30)47(59)56-21-9-15-40(56)37-24-35(27-51-37)32-17-19-36-42-25-34-23-33(18-20-39(34)58(42)29-65-43(36)26-32)38-28-52-46(53-38)41-16-10-22-57(41)48(60)45(55-50(62)64-2)31-13-7-4-8-14-31/h3-8,11-14,17-20,23,25-28,40-41,44-45H,9-10,15-16,21-22,24,29H2,1-2H3,(H,52,53)(H,54,61)(H,55,62)/t40-,41-,44+,45?/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[4-[10-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[4-[10-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 872.98 g/mol, XLogP of 8.08, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[4-[10-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 159387394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).