N-[[(2R,3S,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C25H42N6O12 — CID 169447187

About N-[[(2R,3S,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[[(2R,3S,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 169447187) has the molecular formula C25H42N6O12 and a molecular weight of 618.64 g/mol. Its IUPAC name is N-[[(2R,3S,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[[(2R,3S,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• PubChem CID: 169447187
• Molecular Formula: C25H42N6O12
• Molecular Weight: 618.64 g/mol
• Exact Mass: 618.29
• IUPAC Name: N-[[(2R,3S,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• SMILES: N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)CCN4C(=O)C=CC4=O)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C25H42N6O12/c26-9-5-10(27)23(43-25-20(38)18(29)19(37)14(8-32)41-25)21(39)22(9)42-24-11(28)6-12(33)13(40-24)7-30-15(34)3-4-31-16(35)1-2-17(31)36/h1-2,9-14,18-25,32-33,37-39H,3-8,26-29H2,(H,30,34)/t9-,10+,11+,12-,13+,14+,18-,19+,20+,21-,22+,23-,24+,25+/m0/s1
• InChIKey: UOASGLDJLIALIZ-HKLKVVMFSA-N
• XLogP: -6.82
• TPSA: 308.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.64
LogP ≤ 5	-6.82
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The IUPAC name of N-[[(2R,3S,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 169447187) is N-[[(2R,3S,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

What is the SMILES notation for N-[[(2R,3S,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The canonical SMILES for N-[[(2R,3S,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)CCN4C(=O)C=CC4=O)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O.

What is the InChIKey of N-[[(2R,3S,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The InChIKey is UOASGLDJLIALIZ-HKLKVVMFSA-N. The full InChI is InChI=1S/C25H42N6O12/c26-9-5-10(27)23(43-25-20(38)18(29)19(37)14(8-32)41-25)21(39)22(9)42-24-11(28)6-12(33)13(40-24)7-30-15(34)3-4-31-16(35)1-2-17(31)36/h1-2,9-14,18-25,32-33,37-39H,3-8,26-29H2,(H,30,34)/t9-,10+,11+,12-,13+,14+,18-,19+,20+,21-,22+,23-,24+,25+/m0/s1.

What are the key properties of N-[[(2R,3S,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

N-[[(2R,3S,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 618.64 g/mol, XLogP of -6.82, 10 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3S,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 169447187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).