cyclopentyl (3S)-3-[(5S)-3-(6-chloro-2-methylpyrimidin-4-yl)-5-[2-[(1R,2S)-1-(cyclopropylmethylcarbamoyl)-2-ethenylcyclopropyl]acetyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate

C33H46ClN5O5 — CID 58290152

IUPACcyclopentyl (3S)-3-[(5S)-3-(6-chloro-2-methylpyrimidin-4-yl)-5-[2-[(1R,2S)-1-(cyclopropylmethylcarbamoyl)-2-ethenylcyclopropyl]acetyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CN(c2cc(Cl)nc(C)n2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NCC1CC1
InChIInChI=1S/C33H46ClN5O5/c1-6-22-15-33(22,31(43)35-17-21-11-12-21)16-26(40)25-18-38(28-14-27(34)36-20(2)37-28)19-39(25)30(42)24(32(3,4)5)13-29(41)44-23-9-7-8-10-23/h6,14,21-25H,1,7-13,15-19H2,2-5H3,(H,35,43)/t22-,24-,25+,33-/m1/s1
InChIKeyJITVTTRREMYBHJ-RASSBLDCSA-N
MW628.21 g/mol
LogP4.63
Rot. Bonds12

About cyclopentyl (3S)-3-[(5S)-3-(6-chloro-2-methylpyrimidin-4-yl)-5-[2-[(1R,2S)-1-(cyclopropylmethylcarbamoyl)-2-ethenylcyclopropyl]acetyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate

cyclopentyl (3S)-3-[(5S)-3-(6-chloro-2-methylpyrimidin-4-yl)-5-[2-[(1R,2S)-1-(cyclopropylmethylcarbamoyl)-2-ethenylcyclopropyl]acetyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 58290152) has the molecular formula C33H46ClN5O5 and a molecular weight of 628.21 g/mol. Its IUPAC name is cyclopentyl (3S)-3-[(5S)-3-(6-chloro-2-methylpyrimidin-4-yl)-5-[2-[(1R,2S)-1-(cyclopropylmethylcarbamoyl)-2-ethenylcyclopropyl]acetyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namecyclopentyl (3S)-3-[(5S)-3-(6-chloro-2-methylpyrimidin-4-yl)-5-[2-[(1R,2S)-1-(cyclopropylmethylcarbamoyl)-2-ethenylcyclopropyl]acetyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate
PubChem CID58290152
Molecular FormulaC33H46ClN5O5
Molecular Weight628.21 g/mol
Exact Mass627.32
IUPAC Namecyclopentyl (3S)-3-[(5S)-3-(6-chloro-2-methylpyrimidin-4-yl)-5-[2-[(1R,2S)-1-(cyclopropylmethylcarbamoyl)-2-ethenylcyclopropyl]acetyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CN(c2cc(Cl)nc(C)n2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NCC1CC1
InChIInChI=1S/C33H46ClN5O5/c1-6-22-15-33(22,31(43)35-17-21-11-12-21)16-26(40)25-18-38(28-14-27(34)36-20(2)37-28)19-39(25)30(42)24(32(3,4)5)13-29(41)44-23-9-7-8-10-23/h6,14,21-25H,1,7-13,15-19H2,2-5H3,(H,35,43)/t22-,24-,25+,33-/m1/s1
InChIKeyJITVTTRREMYBHJ-RASSBLDCSA-N
XLogP4.63
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.21
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
CID 158310725
trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[5-(trifluoromethyl)isoquinolin-1-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
CID 160561339
cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 161181871
cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 161343782
benzyl-[(1R,2S)-1-[2-[(2S,4R)-4-(2-chloro-7-methoxyquinolin-4-yl)oxy-1-[2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]phosphinic acid
CID 58214957
methyl (3S)-3-[(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58558734
cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethoxysulfonylcarbamoyl)cyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 159510035
cyclopentyl N-[(2S)-1-[(5S)-3-(2-chloro-6-methoxypyrimidin-4-yl)-5-[[(1R,2S)-1-(cyclopropylsulfanylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163529110
methyl (3S)-3-[(2S,4R)-2-[2-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58558602
cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 157148782
cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58212547
trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-(2-methoxy-1,3-thiazol-4-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
CID 161011736

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (3S)-3-[(5S)-3-(6-chloro-2-methylpyrimidin-4-yl)-5-[2-[(1R,2S)-1-(cyclopropylmethylcarbamoyl)-2-ethenylcyclopropyl]acetyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate?
The IUPAC name of cyclopentyl (3S)-3-[(5S)-3-(6-chloro-2-methylpyrimidin-4-yl)-5-[2-[(1R,2S)-1-(cyclopropylmethylcarbamoyl)-2-ethenylcyclopropyl]acetyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 58290152) is cyclopentyl (3S)-3-[(5S)-3-(6-chloro-2-methylpyrimidin-4-yl)-5-[2-[(1R,2S)-1-(cyclopropylmethylcarbamoyl)-2-ethenylcyclopropyl]acetyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate.
What is the SMILES notation for cyclopentyl (3S)-3-[(5S)-3-(6-chloro-2-methylpyrimidin-4-yl)-5-[2-[(1R,2S)-1-(cyclopropylmethylcarbamoyl)-2-ethenylcyclopropyl]acetyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate?
The canonical SMILES for cyclopentyl (3S)-3-[(5S)-3-(6-chloro-2-methylpyrimidin-4-yl)-5-[2-[(1R,2S)-1-(cyclopropylmethylcarbamoyl)-2-ethenylcyclopropyl]acetyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CN(c2cc(Cl)nc(C)n2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NCC1CC1.
What is the InChIKey of cyclopentyl (3S)-3-[(5S)-3-(6-chloro-2-methylpyrimidin-4-yl)-5-[2-[(1R,2S)-1-(cyclopropylmethylcarbamoyl)-2-ethenylcyclopropyl]acetyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate?
The InChIKey is JITVTTRREMYBHJ-RASSBLDCSA-N. The full InChI is InChI=1S/C33H46ClN5O5/c1-6-22-15-33(22,31(43)35-17-21-11-12-21)16-26(40)25-18-38(28-14-27(34)36-20(2)37-28)19-39(25)30(42)24(32(3,4)5)13-29(41)44-23-9-7-8-10-23/h6,14,21-25H,1,7-13,15-19H2,2-5H3,(H,35,43)/t22-,24-,25+,33-/m1/s1.
What are the key properties of cyclopentyl (3S)-3-[(5S)-3-(6-chloro-2-methylpyrimidin-4-yl)-5-[2-[(1R,2S)-1-(cyclopropylmethylcarbamoyl)-2-ethenylcyclopropyl]acetyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate?
cyclopentyl (3S)-3-[(5S)-3-(6-chloro-2-methylpyrimidin-4-yl)-5-[2-[(1R,2S)-1-(cyclopropylmethylcarbamoyl)-2-ethenylcyclopropyl]acetyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 628.21 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (3S)-3-[(5S)-3-(6-chloro-2-methylpyrimidin-4-yl)-5-[2-[(1R,2S)-1-(cyclopropylmethylcarbamoyl)-2-ethenylcyclopropyl]acetyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 58290152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).