methyl 4-chloro-2-[2-[cyclohexylmethyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]pent-4-enoate

C25H36ClN3O4 — CID 11113561

IUPACmethyl 4-chloro-2-[2-[cyclohexylmethyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]pent-4-enoate
SMILESC=C(Cl)CC(CC(=O)N(CC(=O)N(C)CCc1ccccn1)CC1CCCCC1)C(=O)OC
InChIInChI=1S/C25H36ClN3O4/c1-19(26)15-21(25(32)33-3)16-23(30)29(17-20-9-5-4-6-10-20)18-24(31)28(2)14-12-22-11-7-8-13-27-22/h7-8,11,13,20-21H,1,4-6,9-10,12,14-18H2,2-3H3
InChIKeyAUKHUAHVSFYNQQ-UHFFFAOYSA-N
MW478.03 g/mol
LogP3.81
Rot. Bonds12

About methyl 4-chloro-2-[2-[cyclohexylmethyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]pent-4-enoate

methyl 4-chloro-2-[2-[cyclohexylmethyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]pent-4-enoate (PubChem CID 11113561) has the molecular formula C25H36ClN3O4 and a molecular weight of 478.03 g/mol. Its IUPAC name is methyl 4-chloro-2-[2-[cyclohexylmethyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[2-[cyclohexylmethyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]pent-4-enoate
PubChem CID11113561
Molecular FormulaC25H36ClN3O4
Molecular Weight478.03 g/mol
Exact Mass477.24
IUPAC Namemethyl 4-chloro-2-[2-[cyclohexylmethyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]pent-4-enoate
SMILESC=C(Cl)CC(CC(=O)N(CC(=O)N(C)CCc1ccccn1)CC1CCCCC1)C(=O)OC
InChIInChI=1S/C25H36ClN3O4/c1-19(26)15-21(25(32)33-3)16-23(30)29(17-20-9-5-4-6-10-20)18-24(31)28(2)14-12-22-11-7-8-13-27-22/h7-8,11,13,20-21H,1,4-6,9-10,12,14-18H2,2-3H3
InChIKeyAUKHUAHVSFYNQQ-UHFFFAOYSA-N
XLogP3.81
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.03
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-2-[2-[cyclohexylmethyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]pent-4-enoate with MolForge

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Related Compounds

N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]butanediamide
CID 54007286
propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate
CID 54020021
methyl 2-[methyl(2-pyridin-2-ylethyl)carbamoyl]butanoate
CID 115187986
2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid
CID 19785085
N-(cyclopentylmethyl)-N'-methyl-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 62573237
2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 110958383
N-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide
CID 54188073
2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111947586
3-amino-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-3-phenylpropanamide
CID 119953602
2-[(1R,2R)-2-[(2-chlorophenyl)methylsulfanyl]cyclohexyl]sulfanyl-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 54162061
(3Z)-3-amino-3-hydroxyimino-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 43156182
2-(cyclohexylmethylamino)-N-methyl-N-pyridin-2-ylacetamide
CID 101057675

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[2-[cyclohexylmethyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]pent-4-enoate?
The IUPAC name of methyl 4-chloro-2-[2-[cyclohexylmethyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]pent-4-enoate (CID 11113561) is methyl 4-chloro-2-[2-[cyclohexylmethyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]pent-4-enoate.
What is the SMILES notation for methyl 4-chloro-2-[2-[cyclohexylmethyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]pent-4-enoate?
The canonical SMILES for methyl 4-chloro-2-[2-[cyclohexylmethyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]pent-4-enoate is C=C(Cl)CC(CC(=O)N(CC(=O)N(C)CCc1ccccn1)CC1CCCCC1)C(=O)OC.
What is the InChIKey of methyl 4-chloro-2-[2-[cyclohexylmethyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]pent-4-enoate?
The InChIKey is AUKHUAHVSFYNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O4/c1-19(26)15-21(25(32)33-3)16-23(30)29(17-20-9-5-4-6-10-20)18-24(31)28(2)14-12-22-11-7-8-13-27-22/h7-8,11,13,20-21H,1,4-6,9-10,12,14-18H2,2-3H3.
What are the key properties of methyl 4-chloro-2-[2-[cyclohexylmethyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]pent-4-enoate?
methyl 4-chloro-2-[2-[cyclohexylmethyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]pent-4-enoate has a molecular weight of 478.03 g/mol, XLogP of 3.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[2-[cyclohexylmethyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]pent-4-enoate is sourced from PubChem (CID 11113561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).