acetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate

C28H36N6O6S — CID 70277304

IUPACacetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C(=O)/N=C2/SC(C(=O)NCCC(=O)OCc3ccccn3)C(C)N2CCCC)cc1
InChIInChI=1S/C26H32N6O4S.C2H4O2/c1-3-4-15-32-17(2)22(25(35)30-14-12-21(33)36-16-20-7-5-6-13-29-20)37-26(32)31-24(34)19-10-8-18(9-11-19)23(27)28;1-2(3)4/h5-11,13,17,22H,3-4,12,14-16H2,1-2H3,(H3,27,28)(H,30,35);1H3,(H,3,4)/b31-26+;
InChIKeyYOBHRBMGYCWOTR-OVLKZKFTSA-N
MW584.70 g/mol
LogP2.81
Rot. Bonds11

About acetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate

acetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate (PubChem CID 70277304) has the molecular formula C28H36N6O6S and a molecular weight of 584.70 g/mol. Its IUPAC name is acetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameacetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
PubChem CID70277304
Molecular FormulaC28H36N6O6S
Molecular Weight584.70 g/mol
Exact Mass584.24
IUPAC Nameacetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C(=O)/N=C2/SC(C(=O)NCCC(=O)OCc3ccccn3)C(C)N2CCCC)cc1
InChIInChI=1S/C26H32N6O4S.C2H4O2/c1-3-4-15-32-17(2)22(25(35)30-14-12-21(33)36-16-20-7-5-6-13-29-20)37-26(32)31-24(34)19-10-8-18(9-11-19)23(27)28;1-2(3)4/h5-11,13,17,22H,3-4,12,14-16H2,1-2H3,(H3,27,28)(H,30,35);1H3,(H,3,4)/b31-26+;
InChIKeyYOBHRBMGYCWOTR-OVLKZKFTSA-N
XLogP2.81
TPSA188.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
The IUPAC name of acetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate (CID 70277304) is acetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate.
What is the SMILES notation for acetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
The canonical SMILES for acetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate is CC(=O)O.[H]/N=C(\N)c1ccc(C(=O)/N=C2/SC(C(=O)NCCC(=O)OCc3ccccn3)C(C)N2CCCC)cc1.
What is the InChIKey of acetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
The InChIKey is YOBHRBMGYCWOTR-OVLKZKFTSA-N. The full InChI is InChI=1S/C26H32N6O4S.C2H4O2/c1-3-4-15-32-17(2)22(25(35)30-14-12-21(33)36-16-20-7-5-6-13-29-20)37-26(32)31-24(34)19-10-8-18(9-11-19)23(27)28;1-2(3)4/h5-11,13,17,22H,3-4,12,14-16H2,1-2H3,(H3,27,28)(H,30,35);1H3,(H,3,4)/b31-26+;.
What are the key properties of acetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
acetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate has a molecular weight of 584.70 g/mol, XLogP of 2.81, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate is sourced from PubChem (CID 70277304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).