benzyl 2-acetylsulfanyl-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylate

C26H31NO5S — CID 87574669

IUPACbenzyl 2-acetylsulfanyl-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylate
SMILESCC(=O)SC1CCCC1(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H31NO5S/c1-20(28)33-23-14-8-15-26(23,24(29)31-18-21-10-4-2-5-11-21)16-9-17-27-25(30)32-19-22-12-6-3-7-13-22/h2-7,10-13,23H,8-9,14-19H2,1H3,(H,27,30)
InChIKeyYAOKJIUBXJSQAX-UHFFFAOYSA-N
MW469.60 g/mol
LogP5.26
Rot. Bonds10

About benzyl 2-acetylsulfanyl-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylate

benzyl 2-acetylsulfanyl-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylate (PubChem CID 87574669) has the molecular formula C26H31NO5S and a molecular weight of 469.60 g/mol. Its IUPAC name is benzyl 2-acetylsulfanyl-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-acetylsulfanyl-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylate
PubChem CID87574669
Molecular FormulaC26H31NO5S
Molecular Weight469.60 g/mol
Exact Mass469.19
IUPAC Namebenzyl 2-acetylsulfanyl-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylate
SMILESCC(=O)SC1CCCC1(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H31NO5S/c1-20(28)33-23-14-8-15-26(23,24(29)31-18-21-10-4-2-5-11-21)16-9-17-27-25(30)32-19-22-12-6-3-7-13-22/h2-7,10-13,23H,8-9,14-19H2,1H3,(H,27,30)
InChIKeyYAOKJIUBXJSQAX-UHFFFAOYSA-N
XLogP5.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid
CID 123426633
2-methylsulfonyloxy-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylic acid
CID 87196310
benzyl N-[3-(1-aminocyclopropyl)propyl]carbamate
CID 168763212
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
benzyl N-(3-thiocyanatopropyl)carbamate
CID 12015336
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
S-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate
CID 13336145
(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
CID 101131452
methyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 117272482

Frequently Asked Questions

What is the IUPAC name of benzyl 2-acetylsulfanyl-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylate?
The IUPAC name of benzyl 2-acetylsulfanyl-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylate (CID 87574669) is benzyl 2-acetylsulfanyl-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylate.
What is the SMILES notation for benzyl 2-acetylsulfanyl-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylate?
The canonical SMILES for benzyl 2-acetylsulfanyl-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylate is CC(=O)SC1CCCC1(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-acetylsulfanyl-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylate?
The InChIKey is YAOKJIUBXJSQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5S/c1-20(28)33-23-14-8-15-26(23,24(29)31-18-21-10-4-2-5-11-21)16-9-17-27-25(30)32-19-22-12-6-3-7-13-22/h2-7,10-13,23H,8-9,14-19H2,1H3,(H,27,30).
What are the key properties of benzyl 2-acetylsulfanyl-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylate?
benzyl 2-acetylsulfanyl-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylate has a molecular weight of 469.60 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-acetylsulfanyl-1-[3-(phenylmethoxycarbonylamino)propyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 87574669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).