methyl N-[(2R)-1-[2-[6-[[14-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-13-oxo-4-oxa-12-azatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-trien-6-yl]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H63N9O8 — CID 88981088

About methyl N-[(2R)-1-[2-[6-[[14-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-13-oxo-4-oxa-12-azatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-trien-6-yl]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-1-[2-[6-[[14-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-13-oxo-4-oxa-12-azatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-trien-6-yl]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 88981088) has the molecular formula C51H63N9O8 and a molecular weight of 930.12 g/mol. Its IUPAC name is methyl N-[(2R)-1-[2-[6-[[14-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-13-oxo-4-oxa-12-azatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-trien-6-yl]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[2-[6-[[14-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-13-oxo-4-oxa-12-azatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-trien-6-yl]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 88981088
• Molecular Formula: C51H63N9O8
• Molecular Weight: 930.12 g/mol
• Exact Mass: 929.48
• IUPAC Name: methyl N-[(2R)-1-[2-[6-[[14-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-13-oxo-4-oxa-12-azatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-trien-6-yl]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCCC1c1nc2ccc(CC3CCc4cc5c(cc4OC3)CCC(c3ccc4nc(C6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]c4c3)C(=O)N5)cc2[nH]1)C(C)C
• InChI: InChI=1S/C51H63N9O8/c1-27(2)44(57-43(62)25-61)49(64)59-18-6-9-41(59)47-53-36-17-14-31(22-39(36)55-47)34-15-13-32-24-42-33(23-37(32)56-48(34)63)12-10-30(26-68-42)20-29-11-16-35-38(21-29)54-46(52-35)40-8-7-19-60(40)50(65)45(28(3)4)58-51(66)67-5/h11,14,16-17,21-24,27-28,30,34,40-41,44-45,61H,6-10,12-13,15,18-20,25-26H2,1-5H3,(H,52,54)(H,53,55)(H,56,63)(H,57,62)(H,58,66)/t30?,34?,40?,41?,44-,45+/m0/s1
• InChIKey: WVQSWRXSGGJASV-VZVGAOKPSA-N
• XLogP: 6.13
• TPSA: 223.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.12
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[2-[6-[[14-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-13-oxo-4-oxa-12-azatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-trien-6-yl]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[2-[6-[[14-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-13-oxo-4-oxa-12-azatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-trien-6-yl]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 88981088) is methyl N-[(2R)-1-[2-[6-[[14-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-13-oxo-4-oxa-12-azatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-trien-6-yl]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[2-[6-[[14-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-13-oxo-4-oxa-12-azatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-trien-6-yl]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[2-[6-[[14-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-13-oxo-4-oxa-12-azatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-trien-6-yl]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](C(=O)N1CCCC1c1nc2ccc(CC3CCc4cc5c(cc4OC3)CCC(c3ccc4nc(C6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]c4c3)C(=O)N5)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2R)-1-[2-[6-[[14-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-13-oxo-4-oxa-12-azatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-trien-6-yl]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WVQSWRXSGGJASV-VZVGAOKPSA-N. The full InChI is InChI=1S/C51H63N9O8/c1-27(2)44(57-43(62)25-61)49(64)59-18-6-9-41(59)47-53-36-17-14-31(22-39(36)55-47)34-15-13-32-24-42-33(23-37(32)56-48(34)63)12-10-30(26-68-42)20-29-11-16-35-38(21-29)54-46(52-35)40-8-7-19-60(40)50(65)45(28(3)4)58-51(66)67-5/h11,14,16-17,21-24,27-28,30,34,40-41,44-45,61H,6-10,12-13,15,18-20,25-26H2,1-5H3,(H,52,54)(H,53,55)(H,56,63)(H,57,62)(H,58,66)/t30?,34?,40?,41?,44-,45+/m0/s1.

What are the key properties of methyl N-[(2R)-1-[2-[6-[[14-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-13-oxo-4-oxa-12-azatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-trien-6-yl]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2R)-1-[2-[6-[[14-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-13-oxo-4-oxa-12-azatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-trien-6-yl]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 930.12 g/mol, XLogP of 6.13, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[2-[6-[[14-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-13-oxo-4-oxa-12-azatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-trien-6-yl]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 88981088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).