[(E,3S)-1-amino-1-oxo-7-sulfanylhept-4-en-3-yl] (2S)-2-[[(4R)-2-(2-ethyl-4-pyridinyl)-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate

C24H34N4O4S2 — CID 145152505

IUPAC[(E,3S)-1-amino-1-oxo-7-sulfanylhept-4-en-3-yl] (2S)-2-[[(4R)-2-(2-ethyl-4-pyridinyl)-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate
SMILESCCc1cc(C2=N[C@](C)(C(=O)N[C@H](C(=O)O[C@H](/C=C/CCS)CC(N)=O)C(C)C)CS2)ccn1
InChIInChI=1S/C24H34N4O4S2/c1-5-17-12-16(9-10-26-17)21-28-24(4,14-34-21)23(31)27-20(15(2)3)22(30)32-18(13-19(25)29)8-6-7-11-33/h6,8-10,12,15,18,20,33H,5,7,11,13-14H2,1-4H3,(H2,25,29)(H,27,31)/b8-6+/t18-,20+,24+/m1/s1
InChIKeySSLOERVMEDWBNI-NBWDFFEWSA-N
MW506.69 g/mol
LogP2.70
Rot. Bonds12

About [(E,3S)-1-amino-1-oxo-7-sulfanylhept-4-en-3-yl] (2S)-2-[[(4R)-2-(2-ethyl-4-pyridinyl)-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate

[(E,3S)-1-amino-1-oxo-7-sulfanylhept-4-en-3-yl] (2S)-2-[[(4R)-2-(2-ethyl-4-pyridinyl)-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate (PubChem CID 145152505) has the molecular formula C24H34N4O4S2 and a molecular weight of 506.69 g/mol. Its IUPAC name is [(E,3S)-1-amino-1-oxo-7-sulfanylhept-4-en-3-yl] (2S)-2-[[(4R)-2-(2-ethyl-4-pyridinyl)-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(E,3S)-1-amino-1-oxo-7-sulfanylhept-4-en-3-yl] (2S)-2-[[(4R)-2-(2-ethyl-4-pyridinyl)-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate
PubChem CID145152505
Molecular FormulaC24H34N4O4S2
Molecular Weight506.69 g/mol
Exact Mass506.20
IUPAC Name[(E,3S)-1-amino-1-oxo-7-sulfanylhept-4-en-3-yl] (2S)-2-[[(4R)-2-(2-ethyl-4-pyridinyl)-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate
SMILESCCc1cc(C2=N[C@](C)(C(=O)N[C@H](C(=O)O[C@H](/C=C/CCS)CC(N)=O)C(C)C)CS2)ccn1
InChIInChI=1S/C24H34N4O4S2/c1-5-17-12-16(9-10-26-17)21-28-24(4,14-34-21)23(31)27-20(15(2)3)22(30)32-18(13-19(25)29)8-6-7-11-33/h6,8-10,12,15,18,20,33H,5,7,11,13-14H2,1-4H3,(H2,25,29)(H,27,31)/b8-6+/t18-,20+,24+/m1/s1
InChIKeySSLOERVMEDWBNI-NBWDFFEWSA-N
XLogP2.70
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,3S)-1-amino-1-oxo-7-sulfanylhept-4-en-3-yl] (2S)-2-[[(4R)-2-(2-ethyl-4-pyridinyl)-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of [(E,3S)-1-amino-1-oxo-7-sulfanylhept-4-en-3-yl] (2S)-2-[[(4R)-2-(2-ethyl-4-pyridinyl)-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate (CID 145152505) is [(E,3S)-1-amino-1-oxo-7-sulfanylhept-4-en-3-yl] (2S)-2-[[(4R)-2-(2-ethyl-4-pyridinyl)-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for [(E,3S)-1-amino-1-oxo-7-sulfanylhept-4-en-3-yl] (2S)-2-[[(4R)-2-(2-ethyl-4-pyridinyl)-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for [(E,3S)-1-amino-1-oxo-7-sulfanylhept-4-en-3-yl] (2S)-2-[[(4R)-2-(2-ethyl-4-pyridinyl)-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate is CCc1cc(C2=N[C@](C)(C(=O)N[C@H](C(=O)O[C@H](/C=C/CCS)CC(N)=O)C(C)C)CS2)ccn1.
What is the InChIKey of [(E,3S)-1-amino-1-oxo-7-sulfanylhept-4-en-3-yl] (2S)-2-[[(4R)-2-(2-ethyl-4-pyridinyl)-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate?
The InChIKey is SSLOERVMEDWBNI-NBWDFFEWSA-N. The full InChI is InChI=1S/C24H34N4O4S2/c1-5-17-12-16(9-10-26-17)21-28-24(4,14-34-21)23(31)27-20(15(2)3)22(30)32-18(13-19(25)29)8-6-7-11-33/h6,8-10,12,15,18,20,33H,5,7,11,13-14H2,1-4H3,(H2,25,29)(H,27,31)/b8-6+/t18-,20+,24+/m1/s1.
What are the key properties of [(E,3S)-1-amino-1-oxo-7-sulfanylhept-4-en-3-yl] (2S)-2-[[(4R)-2-(2-ethyl-4-pyridinyl)-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate?
[(E,3S)-1-amino-1-oxo-7-sulfanylhept-4-en-3-yl] (2S)-2-[[(4R)-2-(2-ethyl-4-pyridinyl)-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate has a molecular weight of 506.69 g/mol, XLogP of 2.70, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-1-amino-1-oxo-7-sulfanylhept-4-en-3-yl] (2S)-2-[[(4R)-2-(2-ethyl-4-pyridinyl)-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 145152505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).