2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl (NZ)-N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,3-diazinan-4-ylidene]carbamate

C18H29F2N5O6 — CID 142893392

IUPAC2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl (NZ)-N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,3-diazinan-4-ylidene]carbamate
SMILESCC(C)(C)C(N)C(=O)NCCOC(=O)/N=C1/CCN(C2OC(CO)CC2(F)F)C(=O)N1
InChIInChI=1S/C18H29F2N5O6/c1-17(2,3)12(21)13(27)22-5-7-30-16(29)24-11-4-6-25(15(28)23-11)14-18(19,20)8-10(9-26)31-14/h10,12,14,26H,4-9,21H2,1-3H3,(H,22,27)(H,23,24,28,29)
InChIKeyXAWZOLCANIBVFF-UHFFFAOYSA-N
MW449.46 g/mol
LogP0.17
Rot. Bonds6

About 2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl (NZ)-N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,3-diazinan-4-ylidene]carbamate

2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl (NZ)-N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,3-diazinan-4-ylidene]carbamate (PubChem CID 142893392) has the molecular formula C18H29F2N5O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl (NZ)-N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,3-diazinan-4-ylidene]carbamate.

Molecular Properties

Compound Name2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl (NZ)-N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,3-diazinan-4-ylidene]carbamate
PubChem CID142893392
Molecular FormulaC18H29F2N5O6
Molecular Weight449.46 g/mol
Exact Mass449.21
IUPAC Name2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl (NZ)-N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,3-diazinan-4-ylidene]carbamate
SMILESCC(C)(C)C(N)C(=O)NCCOC(=O)/N=C1/CCN(C2OC(CO)CC2(F)F)C(=O)N1
InChIInChI=1S/C18H29F2N5O6/c1-17(2,3)12(21)13(27)22-5-7-30-16(29)24-11-4-6-25(15(28)23-11)14-18(19,20)8-10(9-26)31-14/h10,12,14,26H,4-9,21H2,1-3H3,(H,22,27)(H,23,24,28,29)
InChIKeyXAWZOLCANIBVFF-UHFFFAOYSA-N
XLogP0.17
TPSA155.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl (NZ)-N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,3-diazinan-4-ylidene]carbamate?
The IUPAC name of 2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl (NZ)-N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,3-diazinan-4-ylidene]carbamate (CID 142893392) is 2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl (NZ)-N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,3-diazinan-4-ylidene]carbamate.
What is the SMILES notation for 2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl (NZ)-N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,3-diazinan-4-ylidene]carbamate?
The canonical SMILES for 2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl (NZ)-N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,3-diazinan-4-ylidene]carbamate is CC(C)(C)C(N)C(=O)NCCOC(=O)/N=C1/CCN(C2OC(CO)CC2(F)F)C(=O)N1.
What is the InChIKey of 2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl (NZ)-N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,3-diazinan-4-ylidene]carbamate?
The InChIKey is XAWZOLCANIBVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2N5O6/c1-17(2,3)12(21)13(27)22-5-7-30-16(29)24-11-4-6-25(15(28)23-11)14-18(19,20)8-10(9-26)31-14/h10,12,14,26H,4-9,21H2,1-3H3,(H,22,27)(H,23,24,28,29).
What are the key properties of 2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl (NZ)-N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,3-diazinan-4-ylidene]carbamate?
2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl (NZ)-N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,3-diazinan-4-ylidene]carbamate has a molecular weight of 449.46 g/mol, XLogP of 0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl (NZ)-N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,3-diazinan-4-ylidene]carbamate is sourced from PubChem (CID 142893392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).