(2R)-N-[(1Z,3Z)-1-aminohepta-1,3-dien-3-yl]-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide

C27H36N2O2S — CID 143834592

IUPAC(2R)-N-[(1Z,3Z)-1-aminohepta-1,3-dien-3-yl]-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide
SMILESCCC/C=C(/C=C\N)NC(=O)[C@H](C[C@H]1CCC(=O)C1)c1ccc(SC2CC2)c(C2CC2)c1
InChIInChI=1S/C27H36N2O2S/c1-2-3-4-21(13-14-28)29-27(31)25(16-18-5-9-22(30)15-18)20-8-12-26(32-23-10-11-23)24(17-20)19-6-7-19/h4,8,12-14,17-19,23,25H,2-3,5-7,9-11,15-16,28H2,1H3,(H,29,31)/b14-13-,21-4-/t18-,25+/m0/s1
InChIKeyYTEDBCBNZWDHEF-SZMSCREESA-N
MW452.66 g/mol
LogP5.93
Rot. Bonds11

About (2R)-N-[(1Z,3Z)-1-aminohepta-1,3-dien-3-yl]-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide

(2R)-N-[(1Z,3Z)-1-aminohepta-1,3-dien-3-yl]-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide (PubChem CID 143834592) has the molecular formula C27H36N2O2S and a molecular weight of 452.66 g/mol. Its IUPAC name is (2R)-N-[(1Z,3Z)-1-aminohepta-1,3-dien-3-yl]-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1Z,3Z)-1-aminohepta-1,3-dien-3-yl]-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide
PubChem CID143834592
Molecular FormulaC27H36N2O2S
Molecular Weight452.66 g/mol
Exact Mass452.25
IUPAC Name(2R)-N-[(1Z,3Z)-1-aminohepta-1,3-dien-3-yl]-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide
SMILESCCC/C=C(/C=C\N)NC(=O)[C@H](C[C@H]1CCC(=O)C1)c1ccc(SC2CC2)c(C2CC2)c1
InChIInChI=1S/C27H36N2O2S/c1-2-3-4-21(13-14-28)29-27(31)25(16-18-5-9-22(30)15-18)20-8-12-26(32-23-10-11-23)24(17-20)19-6-7-19/h4,8,12-14,17-19,23,25H,2-3,5-7,9-11,15-16,28H2,1H3,(H,29,31)/b14-13-,21-4-/t18-,25+/m0/s1
InChIKeyYTEDBCBNZWDHEF-SZMSCREESA-N
XLogP5.93
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-N-[(1Z,3Z)-1-aminohepta-1,3-dien-3-yl]-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide with MolForge

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Related Compounds

(2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide
CID 143834579
5-[[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoyl]amino]-N,N-dimethylpyrazine-2-carboxamide
CID 143834525
(2R)-N-(5-cyanopyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide
CID 143834554
2-(4-cyclopropylsulfanylphenyl)-N-hept-1-en-2-yl-3-(3-oxocyclopentyl)propanamide
CID 143451038
(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid
CID 59570882
2-(3-chloro-4-methylsulfanylphenyl)-3-(3-oxocyclopentyl)propanoic acid
CID 73030887
(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]-N-(1H-pyrazol-5-yl)propanamide
CID 59571004
methyl 2-(4-butoxy-3-chlorophenyl)-3-(3-oxocyclopentyl)propanoate
CID 146507131
(3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one
CID 157320368
5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide
CID 157125240
(2R)-2-(3-chloro-4-cyclopentylsulfanylphenyl)-3-cyclopentylpropanoic acid
CID 67188777
(3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[5-[2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3-oxobutyl]cyclopentan-1-one
CID 158476146

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1Z,3Z)-1-aminohepta-1,3-dien-3-yl]-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide?
The IUPAC name of (2R)-N-[(1Z,3Z)-1-aminohepta-1,3-dien-3-yl]-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide (CID 143834592) is (2R)-N-[(1Z,3Z)-1-aminohepta-1,3-dien-3-yl]-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide.
What is the SMILES notation for (2R)-N-[(1Z,3Z)-1-aminohepta-1,3-dien-3-yl]-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide?
The canonical SMILES for (2R)-N-[(1Z,3Z)-1-aminohepta-1,3-dien-3-yl]-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide is CCC/C=C(/C=C\N)NC(=O)[C@H](C[C@H]1CCC(=O)C1)c1ccc(SC2CC2)c(C2CC2)c1.
What is the InChIKey of (2R)-N-[(1Z,3Z)-1-aminohepta-1,3-dien-3-yl]-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide?
The InChIKey is YTEDBCBNZWDHEF-SZMSCREESA-N. The full InChI is InChI=1S/C27H36N2O2S/c1-2-3-4-21(13-14-28)29-27(31)25(16-18-5-9-22(30)15-18)20-8-12-26(32-23-10-11-23)24(17-20)19-6-7-19/h4,8,12-14,17-19,23,25H,2-3,5-7,9-11,15-16,28H2,1H3,(H,29,31)/b14-13-,21-4-/t18-,25+/m0/s1.
What are the key properties of (2R)-N-[(1Z,3Z)-1-aminohepta-1,3-dien-3-yl]-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide?
(2R)-N-[(1Z,3Z)-1-aminohepta-1,3-dien-3-yl]-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide has a molecular weight of 452.66 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1Z,3Z)-1-aminohepta-1,3-dien-3-yl]-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide is sourced from PubChem (CID 143834592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).