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

C41H46FN9O4 — CID 70648917

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]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](N)C(C)C)[nH]5)cc4F)ccc3c2)[nH]1
InChIInChI=1S/C41H46FN9O4/c1-5-8-31(49-41(54)55-4)39(52)50-17-6-9-34(50)37-44-21-32(47-37)25-12-15-29-24(19-25)13-16-30(46-29)27-14-11-26(20-28(27)42)33-22-45-38(48-33)35-10-7-18-51(35)40(53)36(43)23(2)3/h5,11-16,19-23,31,34-36H,1,6-10,17-18,43H2,2-4H3,(H,44,47)(H,45,48)(H,49,54)/t31-,34-,35-,36-/m0/s1
InChIKeySJAKCBIYUANJRY-SNZVYYTPSA-N
MW747.88 g/mol
LogP6.43
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]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-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate (PubChem CID 70648917) has the molecular formula C41H46FN9O4 and a molecular weight of 747.88 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]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-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate
PubChem CID70648917
Molecular FormulaC41H46FN9O4
Molecular Weight747.88 g/mol
Exact Mass747.37
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]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](N)C(C)C)[nH]5)cc4F)ccc3c2)[nH]1
InChIInChI=1S/C41H46FN9O4/c1-5-8-31(49-41(54)55-4)39(52)50-17-6-9-34(50)37-44-21-32(47-37)25-12-15-29-24(19-25)13-16-30(46-29)27-14-11-26(20-28(27)42)33-22-45-38(48-33)35-10-7-18-51(35)40(53)36(43)23(2)3/h5,11-16,19-23,31,34-36H,1,6-10,17-18,43H2,2-4H3,(H,44,47)(H,45,48)(H,49,54)/t31-,34-,35-,36-/m0/s1
InChIKeySJAKCBIYUANJRY-SNZVYYTPSA-N
XLogP6.43
TPSA175.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.88
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]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-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]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-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate (CID 70648917) is methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]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-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]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-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]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](N)C(C)C)[nH]5)cc4F)ccc3c2)[nH]1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate?
The InChIKey is SJAKCBIYUANJRY-SNZVYYTPSA-N. The full InChI is InChI=1S/C41H46FN9O4/c1-5-8-31(49-41(54)55-4)39(52)50-17-6-9-34(50)37-44-21-32(47-37)25-12-15-29-24(19-25)13-16-30(46-29)27-14-11-26(20-28(27)42)33-22-45-38(48-33)35-10-7-18-51(35)40(53)36(43)23(2)3/h5,11-16,19-23,31,34-36H,1,6-10,17-18,43H2,2-4H3,(H,44,47)(H,45,48)(H,49,54)/t31-,34-,35-,36-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]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-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 747.88 g/mol, XLogP of 6.43, 11 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-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 70648917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).