(1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-cyclohexyl-2-[2-[[5-methyl-1-[[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C37H55F2N6O8P — CID 143361425

About (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-cyclohexyl-2-[2-[[5-methyl-1-[[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

(1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-cyclohexyl-2-[2-[[5-methyl-1-[[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 143361425) has the molecular formula C37H55F2N6O8P and a molecular weight of 780.85 g/mol. Its IUPAC name is (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-cyclohexyl-2-[2-[[5-methyl-1-[[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-cyclohexyl-2-[2-[[5-methyl-1-[[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 143361425
• Molecular Formula: C37H55F2N6O8P
• Molecular Weight: 780.85 g/mol
• Exact Mass: 780.38
• IUPAC Name: (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-cyclohexyl-2-[2-[[5-methyl-1-[[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CCC(C)CC(NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C(F)(F)P)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)NC)c1ccccc1
• InChI: InChI=1S/C37H55F2N6O8P/c1-6-22(2)20-25(30(47)33(50)41-21-27(46)43-28(32(49)40-5)23-14-9-7-10-15-23)42-31(48)26-18-13-19-45(26)34(51)29(24-16-11-8-12-17-24)44-35(52)53-36(3,4)37(38,39)54/h7,9-10,14-15,22,24-26,28-29H,6,8,11-13,16-21,54H2,1-5H3,(H,40,49)(H,41,50)(H,42,48)(H,43,46)(H,44,52)
• InChIKey: GDENCYQTJNGKGI-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 192.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	780.85
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-cyclohexyl-2-[2-[[5-methyl-1-[[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-cyclohexyl-2-[2-[[5-methyl-1-[[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 143361425) is (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-cyclohexyl-2-[2-[[5-methyl-1-[[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-cyclohexyl-2-[2-[[5-methyl-1-[[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-cyclohexyl-2-[2-[[5-methyl-1-[[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is CCC(C)CC(NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C(F)(F)P)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)NC)c1ccccc1.

What is the InChIKey of (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-cyclohexyl-2-[2-[[5-methyl-1-[[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is GDENCYQTJNGKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55F2N6O8P/c1-6-22(2)20-25(30(47)33(50)41-21-27(46)43-28(32(49)40-5)23-14-9-7-10-15-23)42-31(48)26-18-13-19-45(26)34(51)29(24-16-11-8-12-17-24)44-35(52)53-36(3,4)37(38,39)54/h7,9-10,14-15,22,24-26,28-29H,6,8,11-13,16-21,54H2,1-5H3,(H,40,49)(H,41,50)(H,42,48)(H,43,46)(H,44,52).

What are the key properties of (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-cyclohexyl-2-[2-[[5-methyl-1-[[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

(1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-cyclohexyl-2-[2-[[5-methyl-1-[[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 780.85 g/mol, XLogP of 3.11, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-cyclohexyl-2-[2-[[5-methyl-1-[[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 143361425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).