N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxyacetamide

C24H46N6O8 — CID 163643082

About N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxyacetamide

N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxyacetamide (PubChem CID 163643082) has the molecular formula C24H46N6O8 and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxyacetamide
• PubChem CID: 163643082
• Molecular Formula: C24H46N6O8
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.34
• IUPAC Name: N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxyacetamide
• SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)CO)C[C@H](N)C(C3OC(CNCCCN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C24H46N6O8/c1-24(35)11-36-23(19(34)22(24)28-2)38-21-15(30-16(32)10-31)8-14(27)17(18(21)33)20-13(26)5-4-12(37-20)9-29-7-3-6-25/h4,13-15,17-23,28-29,31,33-35H,3,5-11,25-27H2,1-2H3,(H,30,32)/t13-,14+,15-,17?,18+,19-,20?,21+,22-,23-,24+/m1/s1
• InChIKey: IFYPTUOQJABSTB-YEGDCKCYSA-N
• XLogP: -4.45
• TPSA: 239.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	-4.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxyacetamide?

The IUPAC name of N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxyacetamide (CID 163643082) is N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxyacetamide?

The canonical SMILES for N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxyacetamide is CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)CO)C[C@H](N)C(C3OC(CNCCCN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O.

What is the InChIKey of N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxyacetamide?

The InChIKey is IFYPTUOQJABSTB-YEGDCKCYSA-N. The full InChI is InChI=1S/C24H46N6O8/c1-24(35)11-36-23(19(34)22(24)28-2)38-21-15(30-16(32)10-31)8-14(27)17(18(21)33)20-13(26)5-4-12(37-20)9-29-7-3-6-25/h4,13-15,17-23,28-29,31,33-35H,3,5-11,25-27H2,1-2H3,(H,30,32)/t13-,14+,15-,17?,18+,19-,20?,21+,22-,23-,24+/m1/s1.

What are the key properties of N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxyacetamide?

N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxyacetamide has a molecular weight of 546.67 g/mol, XLogP of -4.45, 11 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxyacetamide is sourced from PubChem (CID 163643082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).