2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid

C26H27N5O8S2 — CID 11856076

IUPAC2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
SMILESN#Cc1no[n+]([O-])c1OCCOC(=O)[C@H](CCc1ccccc1)N[C@@H]1CS[C@@H](c2cccs2)CN(CC(=O)O)C1=O
InChIInChI=1S/C26H27N5O8S2/c27-13-19-25(31(36)39-29-19)37-10-11-38-26(35)18(9-8-17-5-2-1-3-6-17)28-20-16-41-22(21-7-4-12-40-21)14-30(24(20)34)15-23(32)33/h1-7,12,18,20,22,28H,8-11,14-16H2,(H,32,33)/t18-,20+,22+/m0/s1
InChIKeyGHMYYZVFFKDTGM-CZTZKLFOSA-N
MW601.66 g/mol
LogP1.52
Rot. Bonds13

About 2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid

2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid (PubChem CID 11856076) has the molecular formula C26H27N5O8S2 and a molecular weight of 601.66 g/mol. Its IUPAC name is 2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
PubChem CID11856076
Molecular FormulaC26H27N5O8S2
Molecular Weight601.66 g/mol
Exact Mass601.13
IUPAC Name2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
SMILESN#Cc1no[n+]([O-])c1OCCOC(=O)[C@H](CCc1ccccc1)N[C@@H]1CS[C@@H](c2cccs2)CN(CC(=O)O)C1=O
InChIInChI=1S/C26H27N5O8S2/c27-13-19-25(31(36)39-29-19)37-10-11-38-26(35)18(9-8-17-5-2-1-3-6-17)28-20-16-41-22(21-7-4-12-40-21)14-30(24(20)34)15-23(32)33/h1-7,12,18,20,22,28H,8-11,14-16H2,(H,32,33)/t18-,20+,22+/m0/s1
InChIKeyGHMYYZVFFKDTGM-CZTZKLFOSA-N
XLogP1.52
TPSA181.93 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid?
The IUPAC name of 2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid (CID 11856076) is 2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid is N#Cc1no[n+]([O-])c1OCCOC(=O)[C@H](CCc1ccccc1)N[C@@H]1CS[C@@H](c2cccs2)CN(CC(=O)O)C1=O.
What is the InChIKey of 2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid?
The InChIKey is GHMYYZVFFKDTGM-CZTZKLFOSA-N. The full InChI is InChI=1S/C26H27N5O8S2/c27-13-19-25(31(36)39-29-19)37-10-11-38-26(35)18(9-8-17-5-2-1-3-6-17)28-20-16-41-22(21-7-4-12-40-21)14-30(24(20)34)15-23(32)33/h1-7,12,18,20,22,28H,8-11,14-16H2,(H,32,33)/t18-,20+,22+/m0/s1.
What are the key properties of 2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid?
2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid has a molecular weight of 601.66 g/mol, XLogP of 1.52, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-6-[[(2S)-1-[2-[(4-cyano-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid is sourced from PubChem (CID 11856076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).