(2-propan-2-yl-1,3-oxazol-4-yl)methyl N-[benzyl-[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]amino]carbamate

C30H35N5O6S — CID 78189471

About (2-propan-2-yl-1,3-oxazol-4-yl)methyl N-[benzyl-[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]amino]carbamate

(2-propan-2-yl-1,3-oxazol-4-yl)methyl N-[benzyl-[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]amino]carbamate (PubChem CID 78189471) has the molecular formula C30H35N5O6S and a molecular weight of 593.71 g/mol. Its IUPAC name is (2-propan-2-yl-1,3-oxazol-4-yl)methyl N-[benzyl-[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]amino]carbamate.

Molecular Properties

• Compound Name: (2-propan-2-yl-1,3-oxazol-4-yl)methyl N-[benzyl-[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]amino]carbamate
• PubChem CID: 78189471
• Molecular Formula: C30H35N5O6S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.23
• IUPAC Name: (2-propan-2-yl-1,3-oxazol-4-yl)methyl N-[benzyl-[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]amino]carbamate
• SMILES: CC(C)c1nc(COC(=O)NN(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)co1
• InChI: InChI=1S/C30H35N5O6S/c1-21(2)28-32-24(17-39-28)18-40-30(38)34-35(15-23-11-7-4-8-12-23)16-27(36)26(13-22-9-5-3-6-10-22)33-29(37)41-19-25-14-31-20-42-25/h3-12,14,17,20-21,26-27,36H,13,15-16,18-19H2,1-2H3,(H,33,37)(H,34,38)
• InChIKey: AOMIJEFWYSGOPW-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 139.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-1,3-oxazol-4-yl)methyl N-[benzyl-[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]amino]carbamate?

The IUPAC name of (2-propan-2-yl-1,3-oxazol-4-yl)methyl N-[benzyl-[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]amino]carbamate (CID 78189471) is (2-propan-2-yl-1,3-oxazol-4-yl)methyl N-[benzyl-[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]amino]carbamate.

What is the SMILES notation for (2-propan-2-yl-1,3-oxazol-4-yl)methyl N-[benzyl-[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]amino]carbamate?

The canonical SMILES for (2-propan-2-yl-1,3-oxazol-4-yl)methyl N-[benzyl-[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]amino]carbamate is CC(C)c1nc(COC(=O)NN(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)co1.

What is the InChIKey of (2-propan-2-yl-1,3-oxazol-4-yl)methyl N-[benzyl-[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]amino]carbamate?

The InChIKey is AOMIJEFWYSGOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O6S/c1-21(2)28-32-24(17-39-28)18-40-30(38)34-35(15-23-11-7-4-8-12-23)16-27(36)26(13-22-9-5-3-6-10-22)33-29(37)41-19-25-14-31-20-42-25/h3-12,14,17,20-21,26-27,36H,13,15-16,18-19H2,1-2H3,(H,33,37)(H,34,38).

What are the key properties of (2-propan-2-yl-1,3-oxazol-4-yl)methyl N-[benzyl-[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]amino]carbamate?

(2-propan-2-yl-1,3-oxazol-4-yl)methyl N-[benzyl-[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]amino]carbamate has a molecular weight of 593.71 g/mol, XLogP of 4.80, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-propan-2-yl-1,3-oxazol-4-yl)methyl N-[benzyl-[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]amino]carbamate is sourced from PubChem (CID 78189471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).