2-[[(2S)-2-amino-3-phenylpropanoyl]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-phenylpropanoyl]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-phenylpropanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 58957840) has the molecular formula C21H25F2N5O7 and a molecular weight of 497.46 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-phenylpropanoyl]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-phenylpropanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID	58957840
Molecular Formula	C21H25F2N5O7
Molecular Weight	497.46 g/mol
Exact Mass	497.17
IUPAC Name	2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILES	N[C@@H](Cc1ccccc1)C(=O)NCCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
InChI	InChI=1S/C21H25F2N5O7/c22-21(23)16(30)14(11-29)35-18(21)28-8-6-15(26-19(28)32)27-20(33)34-9-7-25-17(31)13(24)10-12-4-2-1-3-5-12/h1-6,8,13-14,16,18,29-30H,7,9-11,24H2,(H,25,31)(H,26,27,32,33)/t13-,14+,16+,18+/m0/s1
InChIKey	VVXXORXTAAAMMP-GARXJVFOSA-N
XLogP	-0.64
TPSA	178.03 Å²
H-Bond Donors	5
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.46
LogP ≤ 5	-0.64
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-phenylpropanoyl]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-phenylpropanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 58957840) is 2-[[(2S)-2-amino-3-phenylpropanoyl]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-phenylpropanoyl]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-phenylpropanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is N[C@@H](Cc1ccccc1)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-phenylpropanoyl]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 VVXXORXTAAAMMP-GARXJVFOSA-N. The full InChI is InChI=1S/C21H25F2N5O7/c22-21(23)16(30)14(11-29)35-18(21)28-8-6-15(26-19(28)32)27-20(33)34-9-7-25-17(31)13(24)10-12-4-2-1-3-5-12/h1-6,8,13-14,16,18,29-30H,7,9-11,24H2,(H,25,31)(H,26,27,32,33)/t13-,14+,16+,18+/m0/s1.

What are the key properties of 2-[[(2S)-2-amino-3-phenylpropanoyl]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-phenylpropanoyl]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 497.46 g/mol, XLogP of -0.64, 9 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-phenylpropanoyl]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 58957840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).