1,3-thiazol-5-ylmethyl N-[5-[[3-hydroxy-2-(piperidine-1-carbonylamino)propanoyl]amino]-1-phenyl-7-phosphanyloctan-2-yl]carbamate

C28H42N5O5PS — CID 123997224

About 1,3-thiazol-5-ylmethyl N-[5-[[3-hydroxy-2-(piperidine-1-carbonylamino)propanoyl]amino]-1-phenyl-7-phosphanyloctan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[5-[[3-hydroxy-2-(piperidine-1-carbonylamino)propanoyl]amino]-1-phenyl-7-phosphanyloctan-2-yl]carbamate (PubChem CID 123997224) has the molecular formula C28H42N5O5PS and a molecular weight of 591.72 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[5-[[3-hydroxy-2-(piperidine-1-carbonylamino)propanoyl]amino]-1-phenyl-7-phosphanyloctan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[5-[[3-hydroxy-2-(piperidine-1-carbonylamino)propanoyl]amino]-1-phenyl-7-phosphanyloctan-2-yl]carbamate
• PubChem CID: 123997224
• Molecular Formula: C28H42N5O5PS
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.26
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[5-[[3-hydroxy-2-(piperidine-1-carbonylamino)propanoyl]amino]-1-phenyl-7-phosphanyloctan-2-yl]carbamate
• SMILES: CC(P)CC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)NC(=O)C(CO)NC(=O)N1CCCCC1
• InChI: InChI=1S/C28H42N5O5PS/c1-20(39)14-22(30-26(35)25(17-34)32-27(36)33-12-6-3-7-13-33)10-11-23(15-21-8-4-2-5-9-21)31-28(37)38-18-24-16-29-19-40-24/h2,4-5,8-9,16,19-20,22-23,25,34H,3,6-7,10-15,17-18,39H2,1H3,(H,30,35)(H,31,37)(H,32,36)
• InChIKey: DPTPRMTYEAAIAP-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[3-hydroxy-2-(piperidine-1-carbonylamino)propanoyl]amino]-1-phenyl-7-phosphanyloctan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[3-hydroxy-2-(piperidine-1-carbonylamino)propanoyl]amino]-1-phenyl-7-phosphanyloctan-2-yl]carbamate (CID 123997224) is 1,3-thiazol-5-ylmethyl N-[5-[[3-hydroxy-2-(piperidine-1-carbonylamino)propanoyl]amino]-1-phenyl-7-phosphanyloctan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[5-[[3-hydroxy-2-(piperidine-1-carbonylamino)propanoyl]amino]-1-phenyl-7-phosphanyloctan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[5-[[3-hydroxy-2-(piperidine-1-carbonylamino)propanoyl]amino]-1-phenyl-7-phosphanyloctan-2-yl]carbamate is CC(P)CC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)NC(=O)C(CO)NC(=O)N1CCCCC1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[5-[[3-hydroxy-2-(piperidine-1-carbonylamino)propanoyl]amino]-1-phenyl-7-phosphanyloctan-2-yl]carbamate?

The InChIKey is DPTPRMTYEAAIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N5O5PS/c1-20(39)14-22(30-26(35)25(17-34)32-27(36)33-12-6-3-7-13-33)10-11-23(15-21-8-4-2-5-9-21)31-28(37)38-18-24-16-29-19-40-24/h2,4-5,8-9,16,19-20,22-23,25,34H,3,6-7,10-15,17-18,39H2,1H3,(H,30,35)(H,31,37)(H,32,36).

What are the key properties of 1,3-thiazol-5-ylmethyl N-[5-[[3-hydroxy-2-(piperidine-1-carbonylamino)propanoyl]amino]-1-phenyl-7-phosphanyloctan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[5-[[3-hydroxy-2-(piperidine-1-carbonylamino)propanoyl]amino]-1-phenyl-7-phosphanyloctan-2-yl]carbamate has a molecular weight of 591.72 g/mol, XLogP of 3.46, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[5-[[3-hydroxy-2-(piperidine-1-carbonylamino)propanoyl]amino]-1-phenyl-7-phosphanyloctan-2-yl]carbamate is sourced from PubChem (CID 123997224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).