methyl (2S,4R)-4-[2-(6-chloro-3-hydroxy-2-methylquinolin-4-yl)ethyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylate

C32H44ClN3O6 — CID 90059862

IUPACmethyl (2S,4R)-4-[2-(6-chloro-3-hydroxy-2-methylquinolin-4-yl)ethyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylate
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](CCc2c(O)c(C)nc3ccc(Cl)cc23)C[C@H]1C(=O)OC
InChIInChI=1S/C32H44ClN3O6/c1-7-8-9-10-11-12-26(35-31(40)42-32(3,4)5)29(38)36-19-21(17-27(36)30(39)41-6)13-15-23-24-18-22(33)14-16-25(24)34-20(2)28(23)37/h7,14,16,18,21,26-27,37H,1,8-13,15,17,19H2,2-6H3,(H,35,40)/t21-,26+,27+/m1/s1
InChIKeyNKAHHPKNUZVHMO-AIGMYPEUSA-N
MW602.17 g/mol
LogP6.25
Rot. Bonds12

About methyl (2S,4R)-4-[2-(6-chloro-3-hydroxy-2-methylquinolin-4-yl)ethyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[2-(6-chloro-3-hydroxy-2-methylquinolin-4-yl)ethyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylate (PubChem CID 90059862) has the molecular formula C32H44ClN3O6 and a molecular weight of 602.17 g/mol. Its IUPAC name is methyl (2S,4R)-4-[2-(6-chloro-3-hydroxy-2-methylquinolin-4-yl)ethyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[2-(6-chloro-3-hydroxy-2-methylquinolin-4-yl)ethyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylate
PubChem CID90059862
Molecular FormulaC32H44ClN3O6
Molecular Weight602.17 g/mol
Exact Mass601.29
IUPAC Namemethyl (2S,4R)-4-[2-(6-chloro-3-hydroxy-2-methylquinolin-4-yl)ethyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylate
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](CCc2c(O)c(C)nc3ccc(Cl)cc23)C[C@H]1C(=O)OC
InChIInChI=1S/C32H44ClN3O6/c1-7-8-9-10-11-12-26(35-31(40)42-32(3,4)5)29(38)36-19-21(17-27(36)30(39)41-6)13-15-23-24-18-22(33)14-16-25(24)34-20(2)28(23)37/h7,14,16,18,21,26-27,37H,1,8-13,15,17,19H2,2-6H3,(H,35,40)/t21-,26+,27+/m1/s1
InChIKeyNKAHHPKNUZVHMO-AIGMYPEUSA-N
XLogP6.25
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.17
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,4R)-4-[2-(6-chloro-3-hydroxy-2-methylquinolin-4-yl)ethyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate
CID 90059941
(2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid
CID 146443177
methyl (2S,4R)-4-methoxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 59386564
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate
CID 77439054
methyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate
CID 161430256
tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 70299639
tert-butyl N-[(2S)-1-[(2'S,3R)-9-chloro-2'-[[(2R,3S)-2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-1-oxonon-8-en-2-yl]carbamate
CID 163666730
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfinylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 155736392
methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate
CID 143056199
methyl (2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate
CID 59269826
methyl (2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate
CID 67443581
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 153465161

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[2-(6-chloro-3-hydroxy-2-methylquinolin-4-yl)ethyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[2-(6-chloro-3-hydroxy-2-methylquinolin-4-yl)ethyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylate (CID 90059862) is methyl (2S,4R)-4-[2-(6-chloro-3-hydroxy-2-methylquinolin-4-yl)ethyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[2-(6-chloro-3-hydroxy-2-methylquinolin-4-yl)ethyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[2-(6-chloro-3-hydroxy-2-methylquinolin-4-yl)ethyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylate is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](CCc2c(O)c(C)nc3ccc(Cl)cc23)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4R)-4-[2-(6-chloro-3-hydroxy-2-methylquinolin-4-yl)ethyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is NKAHHPKNUZVHMO-AIGMYPEUSA-N. The full InChI is InChI=1S/C32H44ClN3O6/c1-7-8-9-10-11-12-26(35-31(40)42-32(3,4)5)29(38)36-19-21(17-27(36)30(39)41-6)13-15-23-24-18-22(33)14-16-25(24)34-20(2)28(23)37/h7,14,16,18,21,26-27,37H,1,8-13,15,17,19H2,2-6H3,(H,35,40)/t21-,26+,27+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[2-(6-chloro-3-hydroxy-2-methylquinolin-4-yl)ethyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[2-(6-chloro-3-hydroxy-2-methylquinolin-4-yl)ethyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 602.17 g/mol, XLogP of 6.25, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[2-(6-chloro-3-hydroxy-2-methylquinolin-4-yl)ethyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 90059862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).