methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate

C42H51N9O7 — CID 155511545

IUPACmethyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate
SMILESCOC(=O)N[C@H](NC(=O)N1CCOC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C
InChIInChI=1S/C42H51N9O7/c1-23(2)35(47-41(54)56-5)39(52)50-15-7-8-33(50)37-43-21-32(46-37)29-12-11-25-18-26(9-10-27(25)19-29)28-13-14-30-31(20-28)45-38(44-30)34-22-58-17-16-51(34)40(53)48-36(24(3)4)49-42(55)57-6/h9-14,18-21,23-24,33-36H,7-8,15-17,22H2,1-6H3,(H,43,46)(H,44,45)(H,47,54)(H,48,53)(H,49,55)/t33-,34-,35-,36-/m0/s1
InChIKeyRDZYRYFHANZRLQ-ZYADHFCISA-N
MW793.93 g/mol
LogP6.24
Rot. Bonds10

About methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate

methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate (PubChem CID 155511545) has the molecular formula C42H51N9O7 and a molecular weight of 793.93 g/mol. Its IUPAC name is methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate
PubChem CID155511545
Molecular FormulaC42H51N9O7
Molecular Weight793.93 g/mol
Exact Mass793.39
IUPAC Namemethyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate
SMILESCOC(=O)N[C@H](NC(=O)N1CCOC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C
InChIInChI=1S/C42H51N9O7/c1-23(2)35(47-41(54)56-5)39(52)50-15-7-8-33(50)37-43-21-32(46-37)29-12-11-25-18-26(9-10-27(25)19-29)28-13-14-30-31(20-28)45-38(44-30)34-22-58-17-16-51(34)40(53)48-36(24(3)4)49-42(55)57-6/h9-14,18-21,23-24,33-36H,7-8,15-17,22H2,1-6H3,(H,43,46)(H,44,45)(H,47,54)(H,48,53)(H,49,55)/t33-,34-,35-,36-/m0/s1
InChIKeyRDZYRYFHANZRLQ-ZYADHFCISA-N
XLogP6.24
TPSA195.90 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.93
LogP ≤ 56.24
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)-1-[[(3R)-3-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate (CID 155511545) is methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate is COC(=O)N[C@H](NC(=O)N1CCOC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate?
The InChIKey is RDZYRYFHANZRLQ-ZYADHFCISA-N. The full InChI is InChI=1S/C42H51N9O7/c1-23(2)35(47-41(54)56-5)39(52)50-15-7-8-33(50)37-43-21-32(46-37)29-12-11-25-18-26(9-10-27(25)19-29)28-13-14-30-31(20-28)45-38(44-30)34-22-58-17-16-51(34)40(53)48-36(24(3)4)49-42(55)57-6/h9-14,18-21,23-24,33-36H,7-8,15-17,22H2,1-6H3,(H,43,46)(H,44,45)(H,47,54)(H,48,53)(H,49,55)/t33-,34-,35-,36-/m0/s1.
What are the key properties of methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate?
methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate has a molecular weight of 793.93 g/mol, XLogP of 6.24, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate is sourced from PubChem (CID 155511545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).