N-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,4R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-3-aminopropanamide

C₂₄H₄₆N₆O₁₁ — CID 154027309

About N-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,4R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-3-aminopropanamide

N-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,4R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-3-aminopropanamide (PubChem CID 154027309) has the molecular formula C₂₄H₄₆N₆O₁₁ and a molecular weight of 594.66 g/mol. Its IUPAC name is N-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,4R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-3-aminopropanamide.

Molecular Properties

• Compound Name: N-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,4R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-3-aminopropanamide
• PubChem CID: 154027309
• Molecular Formula: C₂₄H₄₆N₆O₁₁
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.32
• IUPAC Name: N-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,4R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-3-aminopropanamide
• SMILES: CNC1C(O[C@H]2OC(CO)[C@@H](NC(=O)CCN)C(O)C2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)CC3O)OC2C1O
• InChI: InChI=1S/C24H46N6O11/c1-29-16-18(35)21-12(6-10(28)22(40-21)39-20-9(27)4-8(26)5-11(20)32)37-23(16)41-24-19(36)17(34)15(13(7-31)38-24)30-14(33)2-3-25/h8-13,15-24,29,31-32,34-36H,2-7,25-28H2,1H3,(H,30,33)/t8-,9?,10?,11?,12+,13?,15-,16?,17?,18?,19?,20-,21?,22+,23?,24-/m1/s1
• InChIKey: SEOZIXGUDGGFFP-YMWXDGJRSA-N
• XLogP: -6.41
• TPSA: 292.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	-6.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,4R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-3-aminopropanamide?

The IUPAC name of N-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,4R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-3-aminopropanamide (CID 154027309) is N-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,4R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-3-aminopropanamide.

What is the SMILES notation for N-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,4R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-3-aminopropanamide?

The canonical SMILES for N-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,4R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-3-aminopropanamide is CNC1C(O[C@H]2OC(CO)[C@@H](NC(=O)CCN)C(O)C2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)CC3O)OC2C1O.

What is the InChIKey of N-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,4R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-3-aminopropanamide?

The InChIKey is SEOZIXGUDGGFFP-YMWXDGJRSA-N. The full InChI is InChI=1S/C24H46N6O11/c1-29-16-18(35)21-12(6-10(28)22(40-21)39-20-9(27)4-8(26)5-11(20)32)37-23(16)41-24-19(36)17(34)15(13(7-31)38-24)30-14(33)2-3-25/h8-13,15-24,29,31-32,34-36H,2-7,25-28H2,1H3,(H,30,33)/t8-,9?,10?,11?,12+,13?,15-,16?,17?,18?,19?,20-,21?,22+,23?,24-/m1/s1.

What are the key properties of N-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,4R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-3-aminopropanamide?

N-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,4R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-3-aminopropanamide has a molecular weight of 594.66 g/mol, XLogP of -6.41, 9 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,4R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-3-aminopropanamide is sourced from PubChem (CID 154027309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154027309 — identifiers, structure, computed properties (public domain)

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