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

C24H42N4O12 — CID 146810673

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

N-[[(3S,5S,6R)-6-[(1R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide (PubChem CID 146810673) has the molecular formula C24H42N4O12 and a molecular weight of 578.62 g/mol. Its IUPAC name is N-[[(3S,5S,6R)-6-[(1R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide.

Molecular Properties

• Compound Name: N-[[(3S,5S,6R)-6-[(1R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide
• PubChem CID: 146810673
• Molecular Formula: C24H42N4O12
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.28
• IUPAC Name: N-[[(3S,5S,6R)-6-[(1R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide
• SMILES: C#CCCCC(=O)NCC1O[C@H](O[C@@H]2C(N)C[C@@H](N)C(O[C@@H]3OC(CO)[C@H](O)C(N)C3O)C2O)[C@@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C24H42N4O12/c1-2-3-4-5-13(30)28-7-11-16(32)18(34)19(35)24(37-11)40-22-10(26)6-9(25)21(20(22)36)39-23-17(33)14(27)15(31)12(8-29)38-23/h1,9-12,14-24,29,31-36H,3-8,25-27H2,(H,28,30)/t9-,10?,11?,12?,14?,15+,16-,17?,18?,19+,20?,21?,22-,23+,24-/m1/s1
• InChIKey: RZZNPWWJPOVAGZ-GGEBWRHZSA-N
• XLogP: -6.33
• TPSA: 285.69 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	-6.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[(3S,5S,6R)-6-[(1R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide (CID 146810673) is N-[[(3S,5S,6R)-6-[(1R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide.

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

The canonical SMILES for N-[[(3S,5S,6R)-6-[(1R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide is C#CCCCC(=O)NCC1O[C@H](O[C@@H]2C(N)C[C@@H](N)C(O[C@@H]3OC(CO)[C@H](O)C(N)C3O)C2O)[C@@H](O)C(O)[C@@H]1O.

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

The InChIKey is RZZNPWWJPOVAGZ-GGEBWRHZSA-N. The full InChI is InChI=1S/C24H42N4O12/c1-2-3-4-5-13(30)28-7-11-16(32)18(34)19(35)24(37-11)40-22-10(26)6-9(25)21(20(22)36)39-23-17(33)14(27)15(31)12(8-29)38-23/h1,9-12,14-24,29,31-36H,3-8,25-27H2,(H,28,30)/t9-,10?,11?,12?,14?,15+,16-,17?,18?,19+,20?,21?,22-,23+,24-/m1/s1.

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

N-[[(3S,5S,6R)-6-[(1R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide has a molecular weight of 578.62 g/mol, XLogP of -6.33, 10 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,5S,6R)-6-[(1R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide is sourced from PubChem (CID 146810673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).