(1-but-3-enylcyclopentyl) 2-[methyl-(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)amino]acetate

C29H41N3O5 — CID 174113043

IUPAC(1-but-3-enylcyclopentyl) 2-[methyl-(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)amino]acetate
SMILESC=CCCCCCC(=O)NC(=NC(=O)OCc1ccccc1)N(C)CC(=O)OC1(CCC=C)CCCC1
InChIInChI=1S/C29H41N3O5/c1-4-6-8-9-13-18-25(33)30-27(31-28(35)36-23-24-16-11-10-12-17-24)32(3)22-26(34)37-29(19-7-5-2)20-14-15-21-29/h4-5,10-12,16-17H,1-2,6-9,13-15,18-23H2,3H3,(H,30,31,33,35)
InChIKeyNALYFPXVYDIRMB-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.69
Rot. Bonds14

About (1-but-3-enylcyclopentyl) 2-[methyl-(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)amino]acetate

(1-but-3-enylcyclopentyl) 2-[methyl-(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)amino]acetate (PubChem CID 174113043) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is (1-but-3-enylcyclopentyl) 2-[methyl-(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)amino]acetate.

Molecular Properties

Compound Name(1-but-3-enylcyclopentyl) 2-[methyl-(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)amino]acetate
PubChem CID174113043
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Name(1-but-3-enylcyclopentyl) 2-[methyl-(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)amino]acetate
SMILESC=CCCCCCC(=O)NC(=NC(=O)OCc1ccccc1)N(C)CC(=O)OC1(CCC=C)CCCC1
InChIInChI=1S/C29H41N3O5/c1-4-6-8-9-13-18-25(33)30-27(31-28(35)36-23-24-16-11-10-12-17-24)32(3)22-26(34)37-29(19-7-5-2)20-14-15-21-29/h4-5,10-12,16-17H,1-2,6-9,13-15,18-23H2,3H3,(H,30,31,33,35)
InChIKeyNALYFPXVYDIRMB-UHFFFAOYSA-N
XLogP5.69
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1-but-3-enylcyclopentyl) 2-[methyl-(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate
CID 155163339
octadecyl 2-[[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-methylamino]acetate
CID 123343276
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
benzyl N-[(18E)-7,12-dioxo-9-(trideuteriomethyl)-6-oxa-9,11-diazaspiro[4.16]henicos-18-en-10-ylidene]carbamate;benzyl N-[methylsulfanyl-(oct-7-enoylamino)methylidene]carbamate;4-bromobut-1-ene;1-but-3-enylcyclopentan-1-ol;(1-but-3-enylcyclopentyl) 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate;(1-but-3-enylcyclopentyl) 2-[(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)-(trideuteriomethyl)amino]acetate;(1-but-3-enylcyclopentyl) 2-(trideuteriomethylamino)acetate;cyclopentanone;formic acid;10-imino-9-(trideuteriomethyl)-6-oxa-9,11-diazaspiro[4.16]henicosane-7,12-dione;methane;2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetic acid;oxolane;tungsten
CID 165023701
benzyl 2-oxonon-8-enoate
CID 150291557
benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate
CID 58617308
benzyl 2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate
CID 11588792
benzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate
CID 164853611
benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948474
[6-oxo-6-(phenylmethoxyamino)hexyl]azanium
CID 59535547
[7-oxo-7-(phenylmethoxyamino)heptyl]azanium
CID 59535539
[(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate
CID 174650477

Frequently Asked Questions

What is the IUPAC name of (1-but-3-enylcyclopentyl) 2-[methyl-(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)amino]acetate?
The IUPAC name of (1-but-3-enylcyclopentyl) 2-[methyl-(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)amino]acetate (CID 174113043) is (1-but-3-enylcyclopentyl) 2-[methyl-(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)amino]acetate.
What is the SMILES notation for (1-but-3-enylcyclopentyl) 2-[methyl-(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)amino]acetate?
The canonical SMILES for (1-but-3-enylcyclopentyl) 2-[methyl-(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)amino]acetate is C=CCCCCCC(=O)NC(=NC(=O)OCc1ccccc1)N(C)CC(=O)OC1(CCC=C)CCCC1.
What is the InChIKey of (1-but-3-enylcyclopentyl) 2-[methyl-(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)amino]acetate?
The InChIKey is NALYFPXVYDIRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-4-6-8-9-13-18-25(33)30-27(31-28(35)36-23-24-16-11-10-12-17-24)32(3)22-26(34)37-29(19-7-5-2)20-14-15-21-29/h4-5,10-12,16-17H,1-2,6-9,13-15,18-23H2,3H3,(H,30,31,33,35).
What are the key properties of (1-but-3-enylcyclopentyl) 2-[methyl-(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)amino]acetate?
(1-but-3-enylcyclopentyl) 2-[methyl-(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)amino]acetate has a molecular weight of 511.66 g/mol, XLogP of 5.69, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-but-3-enylcyclopentyl) 2-[methyl-(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)amino]acetate is sourced from PubChem (CID 174113043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).