2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid

C24H30N2O5S2 — CID 143094631

IUPAC2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)NCC1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O
InChIInChI=1S/C24H30N2O5S2/c1-2-31-24(30)19(11-10-17-7-4-3-5-8-17)25-13-18-16-33-21(20-9-6-12-32-20)14-26(23(18)29)15-22(27)28/h3-9,12,18-19,21,25H,2,10-11,13-16H2,1H3,(H,27,28)/t18?,19-,21-/m0/s1
InChIKeyVONJGDPEZXBDHP-ZDZADGERSA-N
MW490.65 g/mol
LogP3.22
Rot. Bonds11

About 2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid

2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid (PubChem CID 143094631) has the molecular formula C24H30N2O5S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
PubChem CID143094631
Molecular FormulaC24H30N2O5S2
Molecular Weight490.65 g/mol
Exact Mass490.16
IUPAC Name2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)NCC1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O
InChIInChI=1S/C24H30N2O5S2/c1-2-31-24(30)19(11-10-17-7-4-3-5-8-17)25-13-18-16-33-21(20-9-6-12-32-20)14-26(23(18)29)15-22(27)28/h3-9,12,18-19,21,25H,2,10-11,13-16H2,1H3,(H,27,28)/t18?,19-,21-/m0/s1
InChIKeyVONJGDPEZXBDHP-ZDZADGERSA-N
XLogP3.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid?
The IUPAC name of 2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid (CID 143094631) is 2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid?
The canonical SMILES for 2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid is CCOC(=O)[C@H](CCc1ccccc1)NCC1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O.
What is the InChIKey of 2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid?
The InChIKey is VONJGDPEZXBDHP-ZDZADGERSA-N. The full InChI is InChI=1S/C24H30N2O5S2/c1-2-31-24(30)19(11-10-17-7-4-3-5-8-17)25-13-18-16-33-21(20-9-6-12-32-20)14-26(23(18)29)15-22(27)28/h3-9,12,18-19,21,25H,2,10-11,13-16H2,1H3,(H,27,28)/t18?,19-,21-/m0/s1.
What are the key properties of 2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid?
2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid has a molecular weight of 490.65 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-6-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]methyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid is sourced from PubChem (CID 143094631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).