tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-(cyclohexylmethyl)-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate

C32H59N2O8P — CID 137441667

About tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-(cyclohexylmethyl)-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate

tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-(cyclohexylmethyl)-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate (PubChem CID 137441667) has the molecular formula C32H59N2O8P and a molecular weight of 630.80 g/mol. Its IUPAC name is tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-(cyclohexylmethyl)-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-(cyclohexylmethyl)-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
• PubChem CID: 137441667
• Molecular Formula: C32H59N2O8P
• Molecular Weight: 630.80 g/mol
• Exact Mass: 630.40
• IUPAC Name: tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-(cyclohexylmethyl)-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
• SMILES: CCOP1(=O)CCN(CC2CCCCC2)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H59N2O8P/c1-11-39-43(38)22-21-33(23-25-17-13-12-14-18-25)24-32(43,26(35)40-29(2,3)4)19-15-16-20-34(27(36)41-30(5,6)7)28(37)42-31(8,9)10/h25H,11-24H2,1-10H3
• InChIKey: YKWPJZFVCVGJLN-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 111.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.80
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-(cyclohexylmethyl)-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?

The IUPAC name of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-(cyclohexylmethyl)-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate (CID 137441667) is tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-(cyclohexylmethyl)-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-(cyclohexylmethyl)-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-(cyclohexylmethyl)-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate is CCOP1(=O)CCN(CC2CCCCC2)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-(cyclohexylmethyl)-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?

The InChIKey is YKWPJZFVCVGJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59N2O8P/c1-11-39-43(38)22-21-33(23-25-17-13-12-14-18-25)24-32(43,26(35)40-29(2,3)4)19-15-16-20-34(27(36)41-30(5,6)7)28(37)42-31(8,9)10/h25H,11-24H2,1-10H3.

What are the key properties of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-(cyclohexylmethyl)-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?

tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-(cyclohexylmethyl)-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate has a molecular weight of 630.80 g/mol, XLogP of 7.62, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-1-(cyclohexylmethyl)-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylate is sourced from PubChem (CID 137441667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).