(2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide

C22H34N4O4 — CID 158648208

IUPAC(2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
SMILESCCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)C(NC(C)=O)C(C)C)cc1
InChIInChI=1S/C22H34N4O4/c1-5-16-8-10-18(11-9-16)26-21(29)17(7-6-12-24-22(23)30)13-19(28)20(14(2)3)25-15(4)27/h8-11,14,17,20H,5-7,12-13H2,1-4H3,(H,25,27)(H,26,29)(H3,23,24,30)/t17-,20?/m1/s1
InChIKeyIBFNBHIKBLUAAU-DIAVIDTQSA-N
MW418.54 g/mol
LogP2.37
Rot. Bonds12

About (2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide

(2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide (PubChem CID 158648208) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is (2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide.

Molecular Properties

Compound Name(2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
PubChem CID158648208
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Name(2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
SMILESCCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)C(NC(C)=O)C(C)C)cc1
InChIInChI=1S/C22H34N4O4/c1-5-16-8-10-18(11-9-16)26-21(29)17(7-6-12-24-22(23)30)13-19(28)20(14(2)3)25-15(4)27/h8-11,14,17,20H,5-7,12-13H2,1-4H3,(H,25,27)(H,26,29)(H3,23,24,30)/t17-,20?/m1/s1
InChIKeyIBFNBHIKBLUAAU-DIAVIDTQSA-N
XLogP2.37
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-(tert-butylamino)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide;(2R)-5-(tert-butylamino)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxoheptanamide;tungsten;bis(yttrium)
CID 159679220
(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethylpentoxy)propanoylamino]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 163499254
tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 157104544
[4-[[2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 164947160
[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 165088520
2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl N-[(3S,6R)-9-(carbamoylamino)-6-[(4-ethylphenyl)carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 159136029
[4-[[5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-tert-butylpiperidine-1-carboxylate
CID 162238399
[4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 161364493
benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 158750770
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157248877
[4-[[5-(tert-butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 148861047

Frequently Asked Questions

What is the IUPAC name of (2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide?
The IUPAC name of (2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide (CID 158648208) is (2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide.
What is the SMILES notation for (2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide?
The canonical SMILES for (2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide is CCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)C(NC(C)=O)C(C)C)cc1.
What is the InChIKey of (2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide?
The InChIKey is IBFNBHIKBLUAAU-DIAVIDTQSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-5-16-8-10-18(11-9-16)26-21(29)17(7-6-12-24-22(23)30)13-19(28)20(14(2)3)25-15(4)27/h8-11,14,17,20H,5-7,12-13H2,1-4H3,(H,25,27)(H,26,29)(H3,23,24,30)/t17-,20?/m1/s1.
What are the key properties of (2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide?
(2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide has a molecular weight of 418.54 g/mol, XLogP of 2.37, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide is sourced from PubChem (CID 158648208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).