2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

About 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 58957830) has the molecular formula C17H25F2N5O7 and a molecular weight of 449.41 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name	2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID	58957830
Molecular Formula	C17H25F2N5O7
Molecular Weight	449.41 g/mol
Exact Mass	449.17
IUPAC Name	2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILES	CC(C)[C@H](N)C(=O)NCCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
InChI	InChI=1S/C17H25F2N5O7/c1-8(2)11(20)13(27)21-4-6-30-16(29)23-10-3-5-24(15(28)22-10)14-17(18,19)12(26)9(7-25)31-14/h3,5,8-9,11-12,14,25-26H,4,6-7,20H2,1-2H3,(H,21,27)(H,22,23,28,29)/t9-,11+,12-,14-/m1/s1
InChIKey	YYHUFPQDBODNRF-RFVSLCSESA-N
XLogP	-1.22
TPSA	178.03 Å²
H-Bond Donors	5
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.41
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?

The IUPAC name of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 58957830) is 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

What is the SMILES notation for 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?

The canonical SMILES for 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is CC(C)[C@H](N)C(=O)NCCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.

What is the InChIKey of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?

The InChIKey is YYHUFPQDBODNRF-RFVSLCSESA-N. The full InChI is InChI=1S/C17H25F2N5O7/c1-8(2)11(20)13(27)21-4-6-30-16(29)23-10-3-5-24(15(28)22-10)14-17(18,19)12(26)9(7-25)31-14/h3,5,8-9,11-12,14,25-26H,4,6-7,20H2,1-2H3,(H,21,27)(H,22,23,28,29)/t9-,11+,12-,14-/m1/s1.

What are the key properties of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?

2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 449.41 g/mol, XLogP of -1.22, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 58957830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).