methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]carbamate

C44H42FN9O4 — CID 88874350

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-yn-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](N)c6ccccc6)[nH]5)cc4F)ccc3c2)[nH]1
InChIInChI=1S/C44H42FN9O4/c1-3-9-34(52-44(57)58-2)42(55)53-20-7-12-37(53)40-47-24-35(50-40)28-15-18-32-27(22-28)16-19-33(49-32)30-17-14-29(23-31(30)45)36-25-48-41(51-36)38-13-8-21-54(38)43(56)39(46)26-10-5-4-6-11-26/h1,4-6,10-11,14-19,22-25,34,37-39H,7-9,12-13,20-21,46H2,2H3,(H,47,50)(H,48,51)(H,52,57)/t34-,37-,38-,39+/m0/s1
InChIKeyUHVPKTWFLVDHHK-AECIOGPLSA-N
MW779.88 g/mol
LogP6.60
Rot. Bonds10

About methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]carbamate (PubChem CID 88874350) has the molecular formula C44H42FN9O4 and a molecular weight of 779.88 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]carbamate
PubChem CID88874350
Molecular FormulaC44H42FN9O4
Molecular Weight779.88 g/mol
Exact Mass779.33
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-yn-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](N)c6ccccc6)[nH]5)cc4F)ccc3c2)[nH]1
InChIInChI=1S/C44H42FN9O4/c1-3-9-34(52-44(57)58-2)42(55)53-20-7-12-37(53)40-47-24-35(50-40)28-15-18-32-27(22-28)16-19-33(49-32)30-17-14-29(23-31(30)45)36-25-48-41(51-36)38-13-8-21-54(38)43(56)39(46)26-10-5-4-6-11-26/h1,4-6,10-11,14-19,22-25,34,37-39H,7-9,12-13,20-21,46H2,2H3,(H,47,50)(H,48,51)(H,52,57)/t34-,37-,38-,39+/m0/s1
InChIKeyUHVPKTWFLVDHHK-AECIOGPLSA-N
XLogP6.60
TPSA175.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.88
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-yn-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-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]carbamate (CID 88874350) is methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-yn-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](N)c6ccccc6)[nH]5)cc4F)ccc3c2)[nH]1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]carbamate?
The InChIKey is UHVPKTWFLVDHHK-AECIOGPLSA-N. The full InChI is InChI=1S/C44H42FN9O4/c1-3-9-34(52-44(57)58-2)42(55)53-20-7-12-37(53)40-47-24-35(50-40)28-15-18-32-27(22-28)16-19-33(49-32)30-17-14-29(23-31(30)45)36-25-48-41(51-36)38-13-8-21-54(38)43(56)39(46)26-10-5-4-6-11-26/h1,4-6,10-11,14-19,22-25,34,37-39H,7-9,12-13,20-21,46H2,2H3,(H,47,50)(H,48,51)(H,52,57)/t34-,37-,38-,39+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]carbamate has a molecular weight of 779.88 g/mol, XLogP of 6.60, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]carbamate is sourced from PubChem (CID 88874350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).