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

C29H46N4O11 — CID 513527

About (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-dodecyl-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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-dodecyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 513527) has the molecular formula C29H46N4O11 and a molecular weight of 626.70 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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-dodecyl-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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-dodecyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 513527
• Molecular Formula: C29H46N4O11
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.32
• IUPAC Name: (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-dodecyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CCCCCCCCCCCCNC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1
• InChI: InChI=1S/C29H46N4O11/c1-3-4-5-6-7-8-9-10-11-12-14-31-26(39)18-16-17(34)20(36)28(42-18)44-24(25(30)38)23-22(41-2)21(37)27(43-23)33-15-13-19(35)32-29(33)40/h13,15-17,20-24,27-28,34,36-37H,3-12,14H2,1-2H3,(H2,30,38)(H,31,39)(H,32,35,40)/t17-,20-,21+,22-,23-,24+,27+,28+/m0/s1
• InChIKey: SGEDYKBVPZEYAN-ROSODZLYSA-N
• XLogP: -0.32
• TPSA: 224.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-dodecyl-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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-dodecyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide (CID 513527) is (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-dodecyl-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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-dodecyl-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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-dodecyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide is CCCCCCCCCCCCNC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1.

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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-dodecyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is SGEDYKBVPZEYAN-ROSODZLYSA-N. The full InChI is InChI=1S/C29H46N4O11/c1-3-4-5-6-7-8-9-10-11-12-14-31-26(39)18-16-17(34)20(36)28(42-18)44-24(25(30)38)23-22(41-2)21(37)27(43-23)33-15-13-19(35)32-29(33)40/h13,15-17,20-24,27-28,34,36-37H,3-12,14H2,1-2H3,(H2,30,38)(H,31,39)(H,32,35,40)/t17-,20-,21+,22-,23-,24+,27+,28+/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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-dodecyl-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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-dodecyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 626.70 g/mol, XLogP of -0.32, 18 rotatable bonds, 6 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-methoxyoxolan-2-yl]-2-oxoethoxy]-N-dodecyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 513527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).