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

C26H49N7O8 — CID 91202111

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

2-amino-N-[5-amino-4-[6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboxamide (PubChem CID 91202111) has the molecular formula C26H49N7O8 and a molecular weight of 587.72 g/mol. Its IUPAC name is 2-amino-N-[5-amino-4-[6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[5-amino-4-[6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboxamide
• PubChem CID: 91202111
• Molecular Formula: C26H49N7O8
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.36
• IUPAC Name: 2-amino-N-[5-amino-4-[6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboxamide
• SMILES: CNC1C(O)C(OC2C(NC(=O)C3(O)CC3N)CC(N)C(C3OC(CN)=CCC3NCCCN)C2O)OCC1(C)O
• InChI: InChI=1S/C26H49N7O8/c1-25(37)11-39-23(19(35)22(25)31-2)41-21-15(33-24(36)26(38)9-16(26)30)8-13(29)17(18(21)34)20-14(32-7-3-6-27)5-4-12(10-28)40-20/h4,13-23,31-32,34-35,37-38H,3,5-11,27-30H2,1-2H3,(H,33,36)
• InChIKey: QZWWHDRUYKGVSS-UHFFFAOYSA-N
• XLogP: -4.98
• TPSA: 265.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	-4.98
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[5-amino-4-[6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboxamide (CID 91202111) is 2-amino-N-[5-amino-4-[6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboxamide.

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

The canonical SMILES for 2-amino-N-[5-amino-4-[6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboxamide is CNC1C(O)C(OC2C(NC(=O)C3(O)CC3N)CC(N)C(C3OC(CN)=CCC3NCCCN)C2O)OCC1(C)O.

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

The InChIKey is QZWWHDRUYKGVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N7O8/c1-25(37)11-39-23(19(35)22(25)31-2)41-21-15(33-24(36)26(38)9-16(26)30)8-13(29)17(18(21)34)20-14(32-7-3-6-27)5-4-12(10-28)40-20/h4,13-23,31-32,34-35,37-38H,3,5-11,27-30H2,1-2H3,(H,33,36).

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

2-amino-N-[5-amino-4-[6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboxamide has a molecular weight of 587.72 g/mol, XLogP of -4.98, 11 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[5-amino-4-[6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboxamide is sourced from PubChem (CID 91202111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).