N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C33H57F2N5O6S — CID 143105771

IUPACN-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCCCC(CC)(CS(=O)CC(C)(F)F)NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIInChI=1S/C33H57F2N5O6S/c1-9-11-16-33(10-2,20-47(46)19-32(8,34)35)39-30(45)38-26(31(5,6)7)29(44)40-17-12-13-24(40)27(42)37-23(18-21(3)4)25(41)28(43)36-22-14-15-22/h21-24,26H,9-20H2,1-8H3,(H,36,43)(H,37,42)(H2,38,39,45)
InChIKeyRSYGNQOXXNNPFD-UHFFFAOYSA-N
MW689.91 g/mol
LogP3.81
Rot. Bonds18

About N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143105771) has the molecular formula C33H57F2N5O6S and a molecular weight of 689.91 g/mol. Its IUPAC name is N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID143105771
Molecular FormulaC33H57F2N5O6S
Molecular Weight689.91 g/mol
Exact Mass689.40
IUPAC NameN-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCCCC(CC)(CS(=O)CC(C)(F)F)NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIInChI=1S/C33H57F2N5O6S/c1-9-11-16-33(10-2,20-47(46)19-32(8,34)35)39-30(45)38-26(31(5,6)7)29(44)40-17-12-13-24(40)27(42)37-23(18-21(3)4)25(41)28(43)36-22-14-15-22/h21-24,26H,9-20H2,1-8H3,(H,36,43)(H,37,42)(H2,38,39,45)
InChIKeyRSYGNQOXXNNPFD-UHFFFAOYSA-N
XLogP3.81
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.91
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143105771) is N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CCCCC(CC)(CS(=O)CC(C)(F)F)NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)C(=O)NC1CC1)C(C)(C)C.
What is the InChIKey of N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is RSYGNQOXXNNPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57F2N5O6S/c1-9-11-16-33(10-2,20-47(46)19-32(8,34)35)39-30(45)38-26(31(5,6)7)29(44)40-17-12-13-24(40)27(42)37-23(18-21(3)4)25(41)28(43)36-22-14-15-22/h21-24,26H,9-20H2,1-8H3,(H,36,43)(H,37,42)(H2,38,39,45).
What are the key properties of N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 689.91 g/mol, XLogP of 3.81, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-1-[2-[3-(2,2-difluoropropylsulfinylmethyl)heptan-3-ylcarbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143105771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).