ethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate

C27H31NO2S — CID 67296479

IUPACethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc([C@@H]2CC[C@H](N[C@H](C)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C27H31NO2S/c1-3-30-27(29)18-31-24-15-12-20(13-16-24)22-11-14-23(17-22)28-19(2)25-10-6-8-21-7-4-5-9-26(21)25/h4-10,12-13,15-16,19,22-23,28H,3,11,14,17-18H2,1-2H3/t19-,22-,23+/m1/s1
InChIKeyKWPLJCNRUGXGMR-PTUXOGIPSA-N
MW433.62 g/mol
LogP6.48
Rot. Bonds8

About ethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate

ethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate (PubChem CID 67296479) has the molecular formula C27H31NO2S and a molecular weight of 433.62 g/mol. Its IUPAC name is ethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate
PubChem CID67296479
Molecular FormulaC27H31NO2S
Molecular Weight433.62 g/mol
Exact Mass433.21
IUPAC Nameethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc([C@@H]2CC[C@H](N[C@H](C)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C27H31NO2S/c1-3-30-27(29)18-31-24-15-12-20(13-16-24)22-11-14-23(17-22)28-19(2)25-10-6-8-21-7-4-5-9-26(21)25/h4-10,12-13,15-16,19,22-23,28H,3,11,14,17-18H2,1-2H3/t19-,22-,23+/m1/s1
InChIKeyKWPLJCNRUGXGMR-PTUXOGIPSA-N
XLogP6.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate (CID 67296479) is ethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate is CCOC(=O)CSc1ccc([C@@H]2CC[C@H](N[C@H](C)c3cccc4ccccc34)C2)cc1.
What is the InChIKey of ethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate?
The InChIKey is KWPLJCNRUGXGMR-PTUXOGIPSA-N. The full InChI is InChI=1S/C27H31NO2S/c1-3-30-27(29)18-31-24-15-12-20(13-16-24)22-11-14-23(17-22)28-19(2)25-10-6-8-21-7-4-5-9-26(21)25/h4-10,12-13,15-16,19,22-23,28H,3,11,14,17-18H2,1-2H3/t19-,22-,23+/m1/s1.
What are the key properties of ethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate?
ethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate has a molecular weight of 433.62 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate is sourced from PubChem (CID 67296479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).