(1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-yl-3-(methylamino)-2-oxopropyl]amino]-2-oxoethyl]amino]-6-methyl-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C36H57F2N6O8P — CID 143362447

About (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-yl-3-(methylamino)-2-oxopropyl]amino]-2-oxoethyl]amino]-6-methyl-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

(1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-yl-3-(methylamino)-2-oxopropyl]amino]-2-oxoethyl]amino]-6-methyl-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 143362447) has the molecular formula C36H57F2N6O8P and a molecular weight of 770.86 g/mol. Its IUPAC name is (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-yl-3-(methylamino)-2-oxopropyl]amino]-2-oxoethyl]amino]-6-methyl-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-yl-3-(methylamino)-2-oxopropyl]amino]-2-oxoethyl]amino]-6-methyl-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 143362447
• Molecular Formula: C36H57F2N6O8P
• Molecular Weight: 770.86 g/mol
• Exact Mass: 770.39
• IUPAC Name: (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-yl-3-(methylamino)-2-oxopropyl]amino]-2-oxoethyl]amino]-6-methyl-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CNCC(=O)C(NC(=O)CNCC(=O)C(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C(F)(F)P)C(C)(C)C)C1C=CC=CC1
• InChI: InChI=1S/C36H57F2N6O8P/c1-21(2)17-23(29(48)26(46)19-40-20-27(47)42-28(25(45)18-39-8)22-13-10-9-11-14-22)41-31(49)24-15-12-16-44(24)32(50)30(34(3,4)5)43-33(51)52-35(6,7)36(37,38)53/h9-11,13,21-24,28,30,39-40H,12,14-20,53H2,1-8H3,(H,41,49)(H,42,47)(H,43,51)
• InChIKey: KVASSDDWWYLNFD-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 192.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.86
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-[2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-yl-3-(methylamino)-2-oxopropyl]amino]-2-oxoethyl]amino]-6-methyl-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-yl-3-(methylamino)-2-oxopropyl]amino]-2-oxoethyl]amino]-6-methyl-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 143362447) is (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-yl-3-(methylamino)-2-oxopropyl]amino]-2-oxoethyl]amino]-6-methyl-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-yl-3-(methylamino)-2-oxopropyl]amino]-2-oxoethyl]amino]-6-methyl-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-yl-3-(methylamino)-2-oxopropyl]amino]-2-oxoethyl]amino]-6-methyl-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CNCC(=O)C(NC(=O)CNCC(=O)C(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C(F)(F)P)C(C)(C)C)C1C=CC=CC1.

What is the InChIKey of (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-yl-3-(methylamino)-2-oxopropyl]amino]-2-oxoethyl]amino]-6-methyl-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KVASSDDWWYLNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57F2N6O8P/c1-21(2)17-23(29(48)26(46)19-40-20-27(47)42-28(25(45)18-39-8)22-13-10-9-11-14-22)41-31(49)24-15-12-16-44(24)32(50)30(34(3,4)5)43-33(51)52-35(6,7)36(37,38)53/h9-11,13,21-24,28,30,39-40H,12,14-20,53H2,1-8H3,(H,41,49)(H,42,47)(H,43,51).

What are the key properties of (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-yl-3-(methylamino)-2-oxopropyl]amino]-2-oxoethyl]amino]-6-methyl-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

(1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-yl-3-(methylamino)-2-oxopropyl]amino]-2-oxoethyl]amino]-6-methyl-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 770.86 g/mol, XLogP of 2.03, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-difluoro-2-methyl-1-phosphanylpropan-2-yl) N-[1-[2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-yl-3-(methylamino)-2-oxopropyl]amino]-2-oxoethyl]amino]-6-methyl-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143362447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).