cyclopentyl (2S)-2-[[2-[(9-ethoxy-8-oxononanoyl)amino]phenyl]methyl-methylamino]-2-phenylacetate

C32H44N2O5 — CID 123258920

IUPACcyclopentyl (2S)-2-[[2-[(9-ethoxy-8-oxononanoyl)amino]phenyl]methyl-methylamino]-2-phenylacetate
SMILESCCOCC(=O)CCCCCCC(=O)Nc1ccccc1CN(C)[C@H](C(=O)OC1CCCC1)c1ccccc1
InChIInChI=1S/C32H44N2O5/c1-3-38-24-27(35)18-9-4-5-10-22-30(36)33-29-21-14-11-17-26(29)23-34(2)31(25-15-7-6-8-16-25)32(37)39-28-19-12-13-20-28/h6-8,11,14-17,21,28,31H,3-5,9-10,12-13,18-20,22-24H2,1-2H3,(H,33,36)/t31-/m0/s1
InChIKeyRHXNEKONDXBRQY-HKBQPEDESA-N
MW536.71 g/mol
LogP6.23
Rot. Bonds17

About cyclopentyl (2S)-2-[[2-[(9-ethoxy-8-oxononanoyl)amino]phenyl]methyl-methylamino]-2-phenylacetate

cyclopentyl (2S)-2-[[2-[(9-ethoxy-8-oxononanoyl)amino]phenyl]methyl-methylamino]-2-phenylacetate (PubChem CID 123258920) has the molecular formula C32H44N2O5 and a molecular weight of 536.71 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[2-[(9-ethoxy-8-oxononanoyl)amino]phenyl]methyl-methylamino]-2-phenylacetate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[2-[(9-ethoxy-8-oxononanoyl)amino]phenyl]methyl-methylamino]-2-phenylacetate
PubChem CID123258920
Molecular FormulaC32H44N2O5
Molecular Weight536.71 g/mol
Exact Mass536.33
IUPAC Namecyclopentyl (2S)-2-[[2-[(9-ethoxy-8-oxononanoyl)amino]phenyl]methyl-methylamino]-2-phenylacetate
SMILESCCOCC(=O)CCCCCCC(=O)Nc1ccccc1CN(C)[C@H](C(=O)OC1CCCC1)c1ccccc1
InChIInChI=1S/C32H44N2O5/c1-3-38-24-27(35)18-9-4-5-10-22-30(36)33-29-21-14-11-17-26(29)23-34(2)31(25-15-7-6-8-16-25)32(37)39-28-19-12-13-20-28/h6-8,11,14-17,21,28,31H,3-5,9-10,12-13,18-20,22-24H2,1-2H3,(H,33,36)/t31-/m0/s1
InChIKeyRHXNEKONDXBRQY-HKBQPEDESA-N
XLogP6.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl (2S)-2-[[2-(9-ethoxy-8-oxononanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl-methylamino]-2-phenylacetate
CID 157263037
N-[2-[(dimethylamino)methyl]phenyl]-2-ethoxyacetamide
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5-amino-N-[2-[(dimethylamino)methyl]phenyl]hexanamide
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N-(2-ethoxyphenyl)-2-[(2-methoxyphenyl)methyl-methylamino]-2-phenylacetamide
CID 55351620
cyclopentyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methylcarbamoylamino]-2-phenylacetate
CID 161086489
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-phenylsulfanylpropanamide
CID 55527708
N-cyclopropyl-2-[(4-ethoxyphenyl)methyl-methylamino]-2-phenylacetamide
CID 46823044
N-(2-ethylphenyl)heptanamide
CID 4582103
2-amino-N-[2-[(dimethylamino)methyl]phenyl]acetamide
CID 43695681
N-(2-ethylphenyl)undecanamide
CID 5078439
N-[2-[(dimethylamino)methyl]phenyl]-4-(methylamino)butanamide
CID 54924337

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[2-[(9-ethoxy-8-oxononanoyl)amino]phenyl]methyl-methylamino]-2-phenylacetate?
The IUPAC name of cyclopentyl (2S)-2-[[2-[(9-ethoxy-8-oxononanoyl)amino]phenyl]methyl-methylamino]-2-phenylacetate (CID 123258920) is cyclopentyl (2S)-2-[[2-[(9-ethoxy-8-oxononanoyl)amino]phenyl]methyl-methylamino]-2-phenylacetate.
What is the SMILES notation for cyclopentyl (2S)-2-[[2-[(9-ethoxy-8-oxononanoyl)amino]phenyl]methyl-methylamino]-2-phenylacetate?
The canonical SMILES for cyclopentyl (2S)-2-[[2-[(9-ethoxy-8-oxononanoyl)amino]phenyl]methyl-methylamino]-2-phenylacetate is CCOCC(=O)CCCCCCC(=O)Nc1ccccc1CN(C)[C@H](C(=O)OC1CCCC1)c1ccccc1.
What is the InChIKey of cyclopentyl (2S)-2-[[2-[(9-ethoxy-8-oxononanoyl)amino]phenyl]methyl-methylamino]-2-phenylacetate?
The InChIKey is RHXNEKONDXBRQY-HKBQPEDESA-N. The full InChI is InChI=1S/C32H44N2O5/c1-3-38-24-27(35)18-9-4-5-10-22-30(36)33-29-21-14-11-17-26(29)23-34(2)31(25-15-7-6-8-16-25)32(37)39-28-19-12-13-20-28/h6-8,11,14-17,21,28,31H,3-5,9-10,12-13,18-20,22-24H2,1-2H3,(H,33,36)/t31-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[2-[(9-ethoxy-8-oxononanoyl)amino]phenyl]methyl-methylamino]-2-phenylacetate?
cyclopentyl (2S)-2-[[2-[(9-ethoxy-8-oxononanoyl)amino]phenyl]methyl-methylamino]-2-phenylacetate has a molecular weight of 536.71 g/mol, XLogP of 6.23, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[2-[(9-ethoxy-8-oxononanoyl)amino]phenyl]methyl-methylamino]-2-phenylacetate is sourced from PubChem (CID 123258920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).