(2S,3S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-[2-(4-fluorophenyl)ethyl]-3-hydroxy-3,4-dihydro-2H-pyran-6-carboxamide

C25H29FN4O10 — CID 142045501

About (2S,3S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-[2-(4-fluorophenyl)ethyl]-3-hydroxy-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-[2-(4-fluorophenyl)ethyl]-3-hydroxy-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 142045501) has the molecular formula C25H29FN4O10 and a molecular weight of 564.52 g/mol. Its IUPAC name is (2S,3S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-[2-(4-fluorophenyl)ethyl]-3-hydroxy-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-[2-(4-fluorophenyl)ethyl]-3-hydroxy-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 142045501
• Molecular Formula: C25H29FN4O10
• Molecular Weight: 564.52 g/mol
• Exact Mass: 564.19
• IUPAC Name: (2S,3S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-[2-(4-fluorophenyl)ethyl]-3-hydroxy-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCCc2ccc(F)cc2)=CC[C@@H]1O)C(N)=O
• InChI: InChI=1S/C25H29FN4O10/c1-37-18-17(33)23(30-11-9-16(32)29-25(30)36)39-19(18)20(21(27)34)40-24-14(31)6-7-15(38-24)22(35)28-10-8-12-2-4-13(26)5-3-12/h2-5,7,9,11,14,17-20,23-24,31,33H,6,8,10H2,1H3,(H2,27,34)(H,28,35)(H,29,32,36)/t14-,17+,18-,19-,20+,23+,24+/m0/s1
• InChIKey: VCNJUXZXZZUVRM-SIHIQGECSA-N
• XLogP: -1.83
• TPSA: 204.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.52
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-[2-(4-fluorophenyl)ethyl]-3-hydroxy-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,3S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-[2-(4-fluorophenyl)ethyl]-3-hydroxy-3,4-dihydro-2H-pyran-6-carboxamide (CID 142045501) is (2S,3S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-[2-(4-fluorophenyl)ethyl]-3-hydroxy-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,3S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-[2-(4-fluorophenyl)ethyl]-3-hydroxy-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,3S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-[2-(4-fluorophenyl)ethyl]-3-hydroxy-3,4-dihydro-2H-pyran-6-carboxamide is CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCCc2ccc(F)cc2)=CC[C@@H]1O)C(N)=O.

What is the InChIKey of (2S,3S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-[2-(4-fluorophenyl)ethyl]-3-hydroxy-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is VCNJUXZXZZUVRM-SIHIQGECSA-N. The full InChI is InChI=1S/C25H29FN4O10/c1-37-18-17(33)23(30-11-9-16(32)29-25(30)36)39-19(18)20(21(27)34)40-24-14(31)6-7-15(38-24)22(35)28-10-8-12-2-4-13(26)5-3-12/h2-5,7,9,11,14,17-20,23-24,31,33H,6,8,10H2,1H3,(H2,27,34)(H,28,35)(H,29,32,36)/t14-,17+,18-,19-,20+,23+,24+/m0/s1.

What are the key properties of (2S,3S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-[2-(4-fluorophenyl)ethyl]-3-hydroxy-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,3S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-[2-(4-fluorophenyl)ethyl]-3-hydroxy-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 564.52 g/mol, XLogP of -1.83, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-[2-(4-fluorophenyl)ethyl]-3-hydroxy-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 142045501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).