(2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide

C25H36ClN3O2 — CID 126465594

IUPAC(2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide
SMILESC=C(C)[C@@H]1CC=C(CN[C@@H]2C[C@@H](C(=O)NCCOC)N(Cc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C25H36ClN3O2/c1-18(2)21-8-4-19(5-9-21)15-28-23-14-24(25(30)27-12-13-31-3)29(17-23)16-20-6-10-22(26)11-7-20/h4,6-7,10-11,21,23-24,28H,1,5,8-9,12-17H2,2-3H3,(H,27,30)/t21-,23-,24+/m1/s1
InChIKeyZCYHJVMRVHSWSO-JRFVFWCSSA-N
MW446.04 g/mol
LogP3.94
Rot. Bonds10

About (2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide

(2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide (PubChem CID 126465594) has the molecular formula C25H36ClN3O2 and a molecular weight of 446.04 g/mol. Its IUPAC name is (2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide
PubChem CID126465594
Molecular FormulaC25H36ClN3O2
Molecular Weight446.04 g/mol
Exact Mass445.25
IUPAC Name(2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide
SMILESC=C(C)[C@@H]1CC=C(CN[C@@H]2C[C@@H](C(=O)NCCOC)N(Cc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C25H36ClN3O2/c1-18(2)21-8-4-19(5-9-21)15-28-23-14-24(25(30)27-12-13-31-3)29(17-23)16-20-6-10-22(26)11-7-20/h4,6-7,10-11,21,23-24,28H,1,5,8-9,12-17H2,2-3H3,(H,27,30)/t21-,23-,24+/m1/s1
InChIKeyZCYHJVMRVHSWSO-JRFVFWCSSA-N
XLogP3.94
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.04
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
CID 45251595
(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 126465129
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(3,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45210239
(2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide
CID 45213856
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45197212
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45217217
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide
CID 91940276
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015
(2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45204789
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 126467521

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide (CID 126465594) is (2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide is C=C(C)[C@@H]1CC=C(CN[C@@H]2C[C@@H](C(=O)NCCOC)N(Cc3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of (2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide?
The InChIKey is ZCYHJVMRVHSWSO-JRFVFWCSSA-N. The full InChI is InChI=1S/C25H36ClN3O2/c1-18(2)21-8-4-19(5-9-21)15-28-23-14-24(25(30)27-12-13-31-3)29(17-23)16-20-6-10-22(26)11-7-20/h4,6-7,10-11,21,23-24,28H,1,5,8-9,12-17H2,2-3H3,(H,27,30)/t21-,23-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide has a molecular weight of 446.04 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126465594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).