methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate

C43H48FN9O6 — CID 67949415

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate
SMILESC=CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4F)ccc3c2)[nH]1
InChIInChI=1S/C43H48FN9O6/c1-6-9-32(50-42(56)58-4)40(54)52-18-7-10-35(52)38-45-22-33(48-38)26-13-16-30-25(20-26)14-17-31(47-30)28-15-12-27(21-29(28)44)34-23-46-39(49-34)36-11-8-19-53(36)41(55)37(24(2)3)51-43(57)59-5/h6,12-17,20-24,32,35-37H,1,7-11,18-19H2,2-5H3,(H,45,48)(H,46,49)(H,50,56)(H,51,57)/t32-,35-,36-,37-/m0/s1
InChIKeyGMGFZXGHHHYDFQ-CJFIHWLOSA-N
MW805.91 g/mol
LogP6.83
Rot. Bonds12

About methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate (PubChem CID 67949415) has the molecular formula C43H48FN9O6 and a molecular weight of 805.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate
PubChem CID67949415
Molecular FormulaC43H48FN9O6
Molecular Weight805.91 g/mol
Exact Mass805.37
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate
SMILESC=CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4F)ccc3c2)[nH]1
InChIInChI=1S/C43H48FN9O6/c1-6-9-32(50-42(56)58-4)40(54)52-18-7-10-35(52)38-45-22-33(48-38)26-13-16-30-25(20-26)14-17-31(47-30)28-15-12-27(21-29(28)44)34-23-46-39(49-34)36-11-8-19-53(36)41(55)37(24(2)3)51-43(57)59-5/h6,12-17,20-24,32,35-37H,1,7-11,18-19H2,2-5H3,(H,45,48)(H,46,49)(H,50,56)(H,51,57)/t32-,35-,36-,37-/m0/s1
InChIKeyGMGFZXGHHHYDFQ-CJFIHWLOSA-N
XLogP6.83
TPSA187.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.91
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate (CID 67949415) is methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate is C=CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4F)ccc3c2)[nH]1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate?
The InChIKey is GMGFZXGHHHYDFQ-CJFIHWLOSA-N. The full InChI is InChI=1S/C43H48FN9O6/c1-6-9-32(50-42(56)58-4)40(54)52-18-7-10-35(52)38-45-22-33(48-38)26-13-16-30-25(20-26)14-17-31(47-30)28-15-12-27(21-29(28)44)34-23-46-39(49-34)36-11-8-19-53(36)41(55)37(24(2)3)51-43(57)59-5/h6,12-17,20-24,32,35-37H,1,7-11,18-19H2,2-5H3,(H,45,48)(H,46,49)(H,50,56)(H,51,57)/t32-,35-,36-,37-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 805.91 g/mol, XLogP of 6.83, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 67949415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).