(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-cycloheptyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide

C24H34N4O11 — CID 71222054

About (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-cycloheptyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-cycloheptyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 71222054) has the molecular formula C24H34N4O11 and a molecular weight of 554.55 g/mol. Its IUPAC name is (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-cycloheptyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-cycloheptyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 71222054
• Molecular Formula: C24H34N4O11
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.22
• IUPAC Name: (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-cycloheptyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: NC(=O)[C@H](O[C@H]1OC(C(=O)NC2CCCCCC2)=C[C@H](O)[C@@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1CO
• InChI: InChI=1S/C24H34N4O11/c25-20(34)19(18-12(10-29)16(32)22(38-18)28-8-7-15(31)27-24(28)36)39-23-17(33)13(30)9-14(37-23)21(35)26-11-5-3-1-2-4-6-11/h7-9,11-13,16-19,22-23,29-30,32-33H,1-6,10H2,(H2,25,34)(H,26,35)(H,27,31,36)/t12-,13-,16+,17-,18-,19+,22+,23+/m0/s1
• InChIKey: LXUOFJFVJQEZAH-GOAUAQEQSA-N
• XLogP: -2.93
• TPSA: 235.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-cycloheptyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide (CID 71222054) is (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-cycloheptyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide.

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

The canonical SMILES for (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-cycloheptyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide is NC(=O)[C@H](O[C@H]1OC(C(=O)NC2CCCCCC2)=C[C@H](O)[C@@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1CO.

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

The InChIKey is LXUOFJFVJQEZAH-GOAUAQEQSA-N. The full InChI is InChI=1S/C24H34N4O11/c25-20(34)19(18-12(10-29)16(32)22(38-18)28-8-7-15(31)27-24(28)36)39-23-17(33)13(30)9-14(37-23)21(35)26-11-5-3-1-2-4-6-11/h7-9,11-13,16-19,22-23,29-30,32-33H,1-6,10H2,(H2,25,34)(H,26,35)(H,27,31,36)/t12-,13-,16+,17-,18-,19+,22+,23+/m0/s1.

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

(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-cycloheptyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 554.55 g/mol, XLogP of -2.93, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-cycloheptyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 71222054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).