2-[(2S)-6-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid

C24H29NO5S2 — CID 161174830

IUPAC2-[(2S)-6-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)CC1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O
InChIInChI=1S/C24H29NO5S2/c1-2-30-24(29)18(11-10-17-7-4-3-5-8-17)13-19-16-32-21(20-9-6-12-31-20)14-25(23(19)28)15-22(26)27/h3-9,12,18-19,21H,2,10-11,13-16H2,1H3,(H,26,27)/t18-,19?,21+/m1/s1
InChIKeyURQVMPPDAUBROJ-DRPMKMPGSA-N
MW475.63 g/mol
LogP4.27
Rot. Bonds10

About 2-[(2S)-6-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid

2-[(2S)-6-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid (PubChem CID 161174830) has the molecular formula C24H29NO5S2 and a molecular weight of 475.63 g/mol. Its IUPAC name is 2-[(2S)-6-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-6-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
PubChem CID161174830
Molecular FormulaC24H29NO5S2
Molecular Weight475.63 g/mol
Exact Mass475.15
IUPAC Name2-[(2S)-6-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)CC1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O
InChIInChI=1S/C24H29NO5S2/c1-2-30-24(29)18(11-10-17-7-4-3-5-8-17)13-19-16-32-21(20-9-6-12-31-20)14-25(23(19)28)15-22(26)27/h3-9,12,18-19,21H,2,10-11,13-16H2,1H3,(H,26,27)/t18-,19?,21+/m1/s1
InChIKeyURQVMPPDAUBROJ-DRPMKMPGSA-N
XLogP4.27
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-6-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid?
The IUPAC name of 2-[(2S)-6-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid (CID 161174830) is 2-[(2S)-6-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-6-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid?
The canonical SMILES for 2-[(2S)-6-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid is CCOC(=O)[C@H](CCc1ccccc1)CC1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O.
What is the InChIKey of 2-[(2S)-6-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid?
The InChIKey is URQVMPPDAUBROJ-DRPMKMPGSA-N. The full InChI is InChI=1S/C24H29NO5S2/c1-2-30-24(29)18(11-10-17-7-4-3-5-8-17)13-19-16-32-21(20-9-6-12-31-20)14-25(23(19)28)15-22(26)27/h3-9,12,18-19,21H,2,10-11,13-16H2,1H3,(H,26,27)/t18-,19?,21+/m1/s1.
What are the key properties of 2-[(2S)-6-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid?
2-[(2S)-6-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid has a molecular weight of 475.63 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-6-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid is sourced from PubChem (CID 161174830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).