tert-butyl N-[(2S)-1-[[(2S)-4-[bis(2-cyclohexylethoxy)phosphoryloxy]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C37H61N2O8P — CID 57137896

About tert-butyl N-[(2S)-1-[[(2S)-4-[bis(2-cyclohexylethoxy)phosphoryloxy]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-4-[bis(2-cyclohexylethoxy)phosphoryloxy]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 57137896) has the molecular formula C37H61N2O8P and a molecular weight of 692.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-4-[bis(2-cyclohexylethoxy)phosphoryloxy]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-4-[bis(2-cyclohexylethoxy)phosphoryloxy]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 57137896
• Molecular Formula: C37H61N2O8P
• Molecular Weight: 692.88 g/mol
• Exact Mass: 692.42
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-4-[bis(2-cyclohexylethoxy)phosphoryloxy]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)COP(=O)(OCCC1CCCCC1)OCCC1CCCCC1
• InChI: InChI=1S/C37H61N2O8P/c1-28(2)25-33(39-36(42)47-37(3,4)5)35(41)38-32(26-31-19-13-8-14-20-31)34(40)27-46-48(43,44-23-21-29-15-9-6-10-16-29)45-24-22-30-17-11-7-12-18-30/h8,13-14,19-20,28-30,32-33H,6-7,9-12,15-18,21-27H2,1-5H3,(H,38,41)(H,39,42)/t32-,33-/m0/s1
• InChIKey: BYHCBBNPZXATRZ-LQJZCPKCSA-N
• XLogP: 8.32
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.88
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-4-[bis(2-cyclohexylethoxy)phosphoryloxy]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-4-[bis(2-cyclohexylethoxy)phosphoryloxy]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 57137896) is tert-butyl N-[(2S)-1-[[(2S)-4-[bis(2-cyclohexylethoxy)phosphoryloxy]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-4-[bis(2-cyclohexylethoxy)phosphoryloxy]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-4-[bis(2-cyclohexylethoxy)phosphoryloxy]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)COP(=O)(OCCC1CCCCC1)OCCC1CCCCC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-4-[bis(2-cyclohexylethoxy)phosphoryloxy]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is BYHCBBNPZXATRZ-LQJZCPKCSA-N. The full InChI is InChI=1S/C37H61N2O8P/c1-28(2)25-33(39-36(42)47-37(3,4)5)35(41)38-32(26-31-19-13-8-14-20-31)34(40)27-46-48(43,44-23-21-29-15-9-6-10-16-29)45-24-22-30-17-11-7-12-18-30/h8,13-14,19-20,28-30,32-33H,6-7,9-12,15-18,21-27H2,1-5H3,(H,38,41)(H,39,42)/t32-,33-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-4-[bis(2-cyclohexylethoxy)phosphoryloxy]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-4-[bis(2-cyclohexylethoxy)phosphoryloxy]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 692.88 g/mol, XLogP of 8.32, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-4-[bis(2-cyclohexylethoxy)phosphoryloxy]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 57137896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).