[(2S)-3-methoxy-1-[(5R)-5-[7-[6-[2-[(2S)-1-[(3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

C47H55N7O8Si — CID 160674081

About [(2S)-3-methoxy-1-[(5R)-5-[7-[6-[2-[(2S)-1-[(3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

[(2S)-3-methoxy-1-[(5R)-5-[7-[6-[2-[(2S)-1-[(3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (PubChem CID 160674081) has the molecular formula C47H55N7O8Si and a molecular weight of 874.08 g/mol. Its IUPAC name is [(2S)-3-methoxy-1-[(5R)-5-[7-[6-[2-[(2S)-1-[(3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-3-methoxy-1-[(5R)-5-[7-[6-[2-[(2S)-1-[(3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 160674081
• Molecular Formula: C47H55N7O8Si
• Molecular Weight: 874.08 g/mol
• Exact Mass: 873.39
• IUPAC Name: [(2S)-3-methoxy-1-[(5R)-5-[7-[6-[2-[(2S)-1-[(3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7C[Si](C)(C)CN7C(=O)[C@@H](NC(=O)O)C(C)OC)nc65)c4)ccc3c2)C1)[C@H](C)OC
• InChI: InChI=1S/C47H55N7O8Si/c1-26(60-3)40(51-46(57)58)45(56)54-25-63(6,7)24-39(54)43-49-36-17-15-33-21-31(14-16-35(33)42(36)50-43)29-10-11-30-20-32(13-12-28(30)19-29)34-22-37(48-23-34)38-9-8-18-53(38)44(55)41(27(2)61-4)52-47(59)62-5/h10-17,19-21,23,26-27,38-41,51H,8-9,18,22,24-25H2,1-7H3,(H,49,50)(H,52,59)(H,57,58)/t26?,27-,38-,39-,40-,41?/m0/s1
• InChIKey: AFAACVNBEWBGCV-IGDUPFEGSA-N
• XLogP: 7.27
• TPSA: 187.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.08
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methoxy-1-[(5R)-5-[7-[6-[2-[(2S)-1-[(3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-3-methoxy-1-[(5R)-5-[7-[6-[2-[(2S)-1-[(3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (CID 160674081) is [(2S)-3-methoxy-1-[(5R)-5-[7-[6-[2-[(2S)-1-[(3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-3-methoxy-1-[(5R)-5-[7-[6-[2-[(2S)-1-[(3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-3-methoxy-1-[(5R)-5-[7-[6-[2-[(2S)-1-[(3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7C[Si](C)(C)CN7C(=O)[C@@H](NC(=O)O)C(C)OC)nc65)c4)ccc3c2)C1)[C@H](C)OC.

What is the InChIKey of [(2S)-3-methoxy-1-[(5R)-5-[7-[6-[2-[(2S)-1-[(3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The InChIKey is AFAACVNBEWBGCV-IGDUPFEGSA-N. The full InChI is InChI=1S/C47H55N7O8Si/c1-26(60-3)40(51-46(57)58)45(56)54-25-63(6,7)24-39(54)43-49-36-17-15-33-21-31(14-16-35(33)42(36)50-43)29-10-11-30-20-32(13-12-28(30)19-29)34-22-37(48-23-34)38-9-8-18-53(38)44(55)41(27(2)61-4)52-47(59)62-5/h10-17,19-21,23,26-27,38-41,51H,8-9,18,22,24-25H2,1-7H3,(H,49,50)(H,52,59)(H,57,58)/t26?,27-,38-,39-,40-,41?/m0/s1.

What are the key properties of [(2S)-3-methoxy-1-[(5R)-5-[7-[6-[2-[(2S)-1-[(3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

[(2S)-3-methoxy-1-[(5R)-5-[7-[6-[2-[(2S)-1-[(3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 874.08 g/mol, XLogP of 7.27, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-methoxy-1-[(5R)-5-[7-[6-[2-[(2S)-1-[(3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 160674081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).