methyl 3-[[5-[2-[3-imino-3-[N-(3-methoxy-3-oxo-2-phenylpropanoyl)carbamimidoyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropanoate

C28H30N6O6S3 — CID 144641107

About methyl 3-[[5-[2-[3-imino-3-[N-(3-methoxy-3-oxo-2-phenylpropanoyl)carbamimidoyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropanoate

methyl 3-[[5-[2-[3-imino-3-[N-(3-methoxy-3-oxo-2-phenylpropanoyl)carbamimidoyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropanoate (PubChem CID 144641107) has the molecular formula C28H30N6O6S3 and a molecular weight of 642.79 g/mol. Its IUPAC name is methyl 3-[[5-[2-[3-imino-3-[N-(3-methoxy-3-oxo-2-phenylpropanoyl)carbamimidoyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[2-[3-imino-3-[N-(3-methoxy-3-oxo-2-phenylpropanoyl)carbamimidoyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropanoate
• PubChem CID: 144641107
• Molecular Formula: C28H30N6O6S3
• Molecular Weight: 642.79 g/mol
• Exact Mass: 642.14
• IUPAC Name: methyl 3-[[5-[2-[3-imino-3-[N-(3-methoxy-3-oxo-2-phenylpropanoyl)carbamimidoyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropanoate
• SMILES: [H]/N=C(/CCSCCc1nnc(NC(=O)C(C(=O)OC)c2ccccc2)s1)S/C(=N/[H])NC(=O)C(C(=O)OC)c1ccccc1
• InChI: InChI=1S/C28H30N6O6S3/c1-39-25(37)21(17-9-5-3-6-10-17)23(35)31-27(30)42-19(29)13-15-41-16-14-20-33-34-28(43-20)32-24(36)22(26(38)40-2)18-11-7-4-8-12-18/h3-12,21-22,29H,13-16H2,1-2H3,(H2,30,31,35)(H,32,34,36)/b29-19-
• InChIKey: SLCVGMPUVJUHFZ-CEUNXORHSA-N
• XLogP: 3.82
• TPSA: 184.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.79
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[2-[3-imino-3-[N-(3-methoxy-3-oxo-2-phenylpropanoyl)carbamimidoyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropanoate?

The IUPAC name of methyl 3-[[5-[2-[3-imino-3-[N-(3-methoxy-3-oxo-2-phenylpropanoyl)carbamimidoyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropanoate (CID 144641107) is methyl 3-[[5-[2-[3-imino-3-[N-(3-methoxy-3-oxo-2-phenylpropanoyl)carbamimidoyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropanoate.

What is the SMILES notation for methyl 3-[[5-[2-[3-imino-3-[N-(3-methoxy-3-oxo-2-phenylpropanoyl)carbamimidoyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropanoate?

The canonical SMILES for methyl 3-[[5-[2-[3-imino-3-[N-(3-methoxy-3-oxo-2-phenylpropanoyl)carbamimidoyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropanoate is [H]/N=C(/CCSCCc1nnc(NC(=O)C(C(=O)OC)c2ccccc2)s1)S/C(=N/[H])NC(=O)C(C(=O)OC)c1ccccc1.

What is the InChIKey of methyl 3-[[5-[2-[3-imino-3-[N-(3-methoxy-3-oxo-2-phenylpropanoyl)carbamimidoyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropanoate?

The InChIKey is SLCVGMPUVJUHFZ-CEUNXORHSA-N. The full InChI is InChI=1S/C28H30N6O6S3/c1-39-25(37)21(17-9-5-3-6-10-17)23(35)31-27(30)42-19(29)13-15-41-16-14-20-33-34-28(43-20)32-24(36)22(26(38)40-2)18-11-7-4-8-12-18/h3-12,21-22,29H,13-16H2,1-2H3,(H2,30,31,35)(H,32,34,36)/b29-19-.

What are the key properties of methyl 3-[[5-[2-[3-imino-3-[N-(3-methoxy-3-oxo-2-phenylpropanoyl)carbamimidoyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropanoate?

methyl 3-[[5-[2-[3-imino-3-[N-(3-methoxy-3-oxo-2-phenylpropanoyl)carbamimidoyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropanoate has a molecular weight of 642.79 g/mol, XLogP of 3.82, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[2-[3-imino-3-[N-(3-methoxy-3-oxo-2-phenylpropanoyl)carbamimidoyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 144641107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).