2-[[2-[2-[(2R)-2-[(E,3S)-3-hydroxy-8-(N-methylanilino)oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbonyl]amino]ethanesulfonic acid

C27H38N4O6S3 — CID 177045215

IUPAC2-[[2-[2-[(2R)-2-[(E,3S)-3-hydroxy-8-(N-methylanilino)oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbonyl]amino]ethanesulfonic acid
SMILESCN(CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)NCCS(=O)(=O)O)cs1)c1ccccc1
InChIInChI=1S/C27H38N4O6S3/c1-30(21-8-4-2-5-9-21)16-7-3-6-10-23(32)13-11-22-12-14-25(33)31(22)17-18-38-27-29-24(20-39-27)26(34)28-15-19-40(35,36)37/h2,4-5,8-9,11,13,20,22-23,32H,3,6-7,10,12,14-19H2,1H3,(H,28,34)(H,35,36,37)/b13-11+/t22-,23-/m0/s1
InChIKeyKPTVLLXWHWRDAZ-FAKVZGHMSA-N
MW610.82 g/mol
LogP3.46
Rot. Bonds17

About 2-[[2-[2-[(2R)-2-[(E,3S)-3-hydroxy-8-(N-methylanilino)oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbonyl]amino]ethanesulfonic acid

2-[[2-[2-[(2R)-2-[(E,3S)-3-hydroxy-8-(N-methylanilino)oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbonyl]amino]ethanesulfonic acid (PubChem CID 177045215) has the molecular formula C27H38N4O6S3 and a molecular weight of 610.82 g/mol. Its IUPAC name is 2-[[2-[2-[(2R)-2-[(E,3S)-3-hydroxy-8-(N-methylanilino)oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2R)-2-[(E,3S)-3-hydroxy-8-(N-methylanilino)oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbonyl]amino]ethanesulfonic acid
PubChem CID177045215
Molecular FormulaC27H38N4O6S3
Molecular Weight610.82 g/mol
Exact Mass610.20
IUPAC Name2-[[2-[2-[(2R)-2-[(E,3S)-3-hydroxy-8-(N-methylanilino)oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbonyl]amino]ethanesulfonic acid
SMILESCN(CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)NCCS(=O)(=O)O)cs1)c1ccccc1
InChIInChI=1S/C27H38N4O6S3/c1-30(21-8-4-2-5-9-21)16-7-3-6-10-23(32)13-11-22-12-14-25(33)31(22)17-18-38-27-29-24(20-39-27)26(34)28-15-19-40(35,36)37/h2,4-5,8-9,11,13,20,22-23,32H,3,6-7,10,12,14-19H2,1H3,(H,28,34)(H,35,36,37)/b13-11+/t22-,23-/m0/s1
InChIKeyKPTVLLXWHWRDAZ-FAKVZGHMSA-N
XLogP3.46
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.82
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2R)-2-[(E,3S)-3-hydroxy-8-(N-methylanilino)oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbonyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2-[2-[(2R)-2-[(E,3S)-3-hydroxy-8-(N-methylanilino)oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbonyl]amino]ethanesulfonic acid (CID 177045215) is 2-[[2-[2-[(2R)-2-[(E,3S)-3-hydroxy-8-(N-methylanilino)oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbonyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-[2-[(2R)-2-[(E,3S)-3-hydroxy-8-(N-methylanilino)oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbonyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-[2-[(2R)-2-[(E,3S)-3-hydroxy-8-(N-methylanilino)oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbonyl]amino]ethanesulfonic acid is CN(CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)NCCS(=O)(=O)O)cs1)c1ccccc1.
What is the InChIKey of 2-[[2-[2-[(2R)-2-[(E,3S)-3-hydroxy-8-(N-methylanilino)oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbonyl]amino]ethanesulfonic acid?
The InChIKey is KPTVLLXWHWRDAZ-FAKVZGHMSA-N. The full InChI is InChI=1S/C27H38N4O6S3/c1-30(21-8-4-2-5-9-21)16-7-3-6-10-23(32)13-11-22-12-14-25(33)31(22)17-18-38-27-29-24(20-39-27)26(34)28-15-19-40(35,36)37/h2,4-5,8-9,11,13,20,22-23,32H,3,6-7,10,12,14-19H2,1H3,(H,28,34)(H,35,36,37)/b13-11+/t22-,23-/m0/s1.
What are the key properties of 2-[[2-[2-[(2R)-2-[(E,3S)-3-hydroxy-8-(N-methylanilino)oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbonyl]amino]ethanesulfonic acid?
2-[[2-[2-[(2R)-2-[(E,3S)-3-hydroxy-8-(N-methylanilino)oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbonyl]amino]ethanesulfonic acid has a molecular weight of 610.82 g/mol, XLogP of 3.46, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2R)-2-[(E,3S)-3-hydroxy-8-(N-methylanilino)oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 177045215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).