methyl N-[(1S,2S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylbutyl]carbamate

C43H53N9O7 — CID 155532010

IUPACmethyl N-[(1S,2S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylbutyl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC)NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)ccc4c3)cc2[nH]1
InChIInChI=1S/C43H53N9O7/c1-7-24(2)37(50-43(56)59-6)49-41(54)52-19-9-11-35(52)39-45-31-17-16-29(22-32(31)46-39)27-12-13-28-21-30(15-14-26(28)20-27)33-23-44-38(47-33)34-10-8-18-51(34)40(53)36(25(3)57-4)48-42(55)58-5/h12-17,20-25,34-37H,7-11,18-19H2,1-6H3,(H,44,47)(H,45,46)(H,48,55)(H,49,54)(H,50,56)/t24-,25+,34-,35-,36-,37-/m0/s1
InChIKeyKWRKMWXGHVVDPW-BFVJKTKTSA-N
MW807.95 g/mol
LogP6.77
Rot. Bonds12

About methyl N-[(1S,2S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylbutyl]carbamate

methyl N-[(1S,2S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylbutyl]carbamate (PubChem CID 155532010) has the molecular formula C43H53N9O7 and a molecular weight of 807.95 g/mol. Its IUPAC name is methyl N-[(1S,2S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylbutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylbutyl]carbamate
PubChem CID155532010
Molecular FormulaC43H53N9O7
Molecular Weight807.95 g/mol
Exact Mass807.41
IUPAC Namemethyl N-[(1S,2S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylbutyl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC)NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)ccc4c3)cc2[nH]1
InChIInChI=1S/C43H53N9O7/c1-7-24(2)37(50-43(56)59-6)49-41(54)52-19-9-11-35(52)39-45-31-17-16-29(22-32(31)46-39)27-12-13-28-21-30(15-14-26(28)20-27)33-23-44-38(47-33)34-10-8-18-51(34)40(53)36(25(3)57-4)48-42(55)58-5/h12-17,20-25,34-37H,7-11,18-19H2,1-6H3,(H,44,47)(H,45,46)(H,48,55)(H,49,54)(H,50,56)/t24-,25+,34-,35-,36-,37-/m0/s1
InChIKeyKWRKMWXGHVVDPW-BFVJKTKTSA-N
XLogP6.77
TPSA195.90 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.95
LogP ≤ 56.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl N-[(1S,2S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylbutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylbutyl]carbamate?
The IUPAC name of methyl N-[(1S,2S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylbutyl]carbamate (CID 155532010) is methyl N-[(1S,2S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylbutyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylbutyl]carbamate?
The canonical SMILES for methyl N-[(1S,2S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylbutyl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)ccc4c3)cc2[nH]1.
What is the InChIKey of methyl N-[(1S,2S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylbutyl]carbamate?
The InChIKey is KWRKMWXGHVVDPW-BFVJKTKTSA-N. The full InChI is InChI=1S/C43H53N9O7/c1-7-24(2)37(50-43(56)59-6)49-41(54)52-19-9-11-35(52)39-45-31-17-16-29(22-32(31)46-39)27-12-13-28-21-30(15-14-26(28)20-27)33-23-44-38(47-33)34-10-8-18-51(34)40(53)36(25(3)57-4)48-42(55)58-5/h12-17,20-25,34-37H,7-11,18-19H2,1-6H3,(H,44,47)(H,45,46)(H,48,55)(H,49,54)(H,50,56)/t24-,25+,34-,35-,36-,37-/m0/s1.
What are the key properties of methyl N-[(1S,2S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylbutyl]carbamate?
methyl N-[(1S,2S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylbutyl]carbamate has a molecular weight of 807.95 g/mol, XLogP of 6.77, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylbutyl]carbamate is sourced from PubChem (CID 155532010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).