tert-butyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate

C38H61N4O11P — CID 167524659

About tert-butyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate

tert-butyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate (PubChem CID 167524659) has the molecular formula C38H61N4O11P and a molecular weight of 780.90 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate
• PubChem CID: 167524659
• Molecular Formula: C38H61N4O11P
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.41
• IUPAC Name: tert-butyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate
• SMILES: CCOP(=O)(OCC)C(O)[C@H](CCC(=O)N1CCOc2ccccc2C1)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C38H61N4O11P/c1-6-50-54(48,51-7-2)35(45)30(17-18-33(43)42-23-24-49-32-16-12-11-15-28(32)26-42)39-34(44)31(25-27-13-9-8-10-14-27)40-36(46)52-29-19-21-41(22-20-29)37(47)53-38(3,4)5/h11-12,15-16,27,29-31,35,45H,6-10,13-14,17-26H2,1-5H3,(H,39,44)(H,40,46)/t30-,31-,35?/m0/s1
• InChIKey: XYKFKXKCYVTVJH-LAFOQLOWSA-N
• XLogP: 5.72
• TPSA: 182.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.90
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate (CID 167524659) is tert-butyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate is CCOP(=O)(OCC)C(O)[C@H](CCC(=O)N1CCOc2ccccc2C1)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate?

The InChIKey is XYKFKXKCYVTVJH-LAFOQLOWSA-N. The full InChI is InChI=1S/C38H61N4O11P/c1-6-50-54(48,51-7-2)35(45)30(17-18-33(43)42-23-24-49-32-16-12-11-15-28(32)26-42)39-34(44)31(25-27-13-9-8-10-14-27)40-36(46)52-29-19-21-41(22-20-29)37(47)53-38(3,4)5/h11-12,15-16,27,29-31,35,45H,6-10,13-14,17-26H2,1-5H3,(H,39,44)(H,40,46)/t30-,31-,35?/m0/s1.

What are the key properties of tert-butyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate?

tert-butyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate has a molecular weight of 780.90 g/mol, XLogP of 5.72, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate is sourced from PubChem (CID 167524659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).