[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

C50H50N8O7 — CID 118556777

About [(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (PubChem CID 118556777) has the molecular formula C50H50N8O7 and a molecular weight of 875.00 g/mol. Its IUPAC name is [(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• PubChem CID: 118556777
• Molecular Formula: C50H50N8O7
• Molecular Weight: 875.00 g/mol
• Exact Mass: 874.38
• IUPAC Name: [(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)O)C7CCOCC7)[nH]6)ccc5c4)ccc32)[nH]1)c1ccccc1
• InChI: InChI=1S/C50H50N8O7/c1-64-50(63)56-43(29-7-3-2-4-8-29)48(60)58-22-6-10-41(58)46-52-38-18-16-35-26-34(15-17-37(35)44(38)54-46)31-11-12-33-27-36(14-13-32(33)25-31)39-28-51-45(53-39)40-9-5-21-57(40)47(59)42(55-49(61)62)30-19-23-65-24-20-30/h2-4,7-8,11-18,25-28,30,40-43,55H,5-6,9-10,19-24H2,1H3,(H,51,53)(H,52,54)(H,56,63)(H,61,62)/t40-,41-,42-,43+/m0/s1
• InChIKey: LIYNLZNNCDXNMN-VEGQPAGDSA-N
• XLogP: 8.41
• TPSA: 194.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.00
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

The IUPAC name of [(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (CID 118556777) is [(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

What is the SMILES notation for [(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

The canonical SMILES for [(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)O)C7CCOCC7)[nH]6)ccc5c4)ccc32)[nH]1)c1ccccc1.

What is the InChIKey of [(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

The InChIKey is LIYNLZNNCDXNMN-VEGQPAGDSA-N. The full InChI is InChI=1S/C50H50N8O7/c1-64-50(63)56-43(29-7-3-2-4-8-29)48(60)58-22-6-10-41(58)46-52-38-18-16-35-26-34(15-17-37(35)44(38)54-46)31-11-12-33-27-36(14-13-32(33)25-31)39-28-51-45(53-39)40-9-5-21-57(40)47(59)42(55-49(61)62)30-19-23-65-24-20-30/h2-4,7-8,11-18,25-28,30,40-43,55H,5-6,9-10,19-24H2,1H3,(H,51,53)(H,52,54)(H,56,63)(H,61,62)/t40-,41-,42-,43+/m0/s1.

What are the key properties of [(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid has a molecular weight of 875.00 g/mol, XLogP of 8.41, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 118556777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).