methyl 3-methoxy-5-[[[(3S)-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]benzoate

C34H38N4O5S — CID 143752477

About methyl 3-methoxy-5-[[[(3S)-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]benzoate

methyl 3-methoxy-5-[[[(3S)-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]benzoate (PubChem CID 143752477) has the molecular formula C34H38N4O5S and a molecular weight of 614.77 g/mol. Its IUPAC name is methyl 3-methoxy-5-[[[(3S)-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-methoxy-5-[[[(3S)-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]benzoate
• PubChem CID: 143752477
• Molecular Formula: C34H38N4O5S
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.26
• IUPAC Name: methyl 3-methoxy-5-[[[(3S)-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]benzoate
• SMILES: COC(=O)c1cc(CNCC[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)cs3)c2)cc(OC)c1
• InChI: InChI=1S/C34H38N4O5S/c1-23-22-44-31(36-23)21-38(2)33(40)27-12-8-11-26(18-27)32(39)37-29(16-24-9-6-5-7-10-24)13-14-35-20-25-15-28(34(41)43-4)19-30(17-25)42-3/h5-12,15,17-19,22,29,35H,13-14,16,20-21H2,1-4H3,(H,37,39)/t29-/m1/s1
• InChIKey: KWWHLPZINMYNRG-GDLZYMKVSA-N
• XLogP: 5.04
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-5-[[[(3S)-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]benzoate?

The IUPAC name of methyl 3-methoxy-5-[[[(3S)-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]benzoate (CID 143752477) is methyl 3-methoxy-5-[[[(3S)-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]benzoate.

What is the SMILES notation for methyl 3-methoxy-5-[[[(3S)-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]benzoate?

The canonical SMILES for methyl 3-methoxy-5-[[[(3S)-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]benzoate is COC(=O)c1cc(CNCC[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)cs3)c2)cc(OC)c1.

What is the InChIKey of methyl 3-methoxy-5-[[[(3S)-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]benzoate?

The InChIKey is KWWHLPZINMYNRG-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H38N4O5S/c1-23-22-44-31(36-23)21-38(2)33(40)27-12-8-11-26(18-27)32(39)37-29(16-24-9-6-5-7-10-24)13-14-35-20-25-15-28(34(41)43-4)19-30(17-25)42-3/h5-12,15,17-19,22,29,35H,13-14,16,20-21H2,1-4H3,(H,37,39)/t29-/m1/s1.

What are the key properties of methyl 3-methoxy-5-[[[(3S)-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]benzoate?

methyl 3-methoxy-5-[[[(3S)-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]benzoate has a molecular weight of 614.77 g/mol, XLogP of 5.04, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methoxy-5-[[[(3S)-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]benzoate is sourced from PubChem (CID 143752477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).