N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]formamide

C25H46N6O7 — CID 90909013

About N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]formamide

N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]formamide (PubChem CID 90909013) has the molecular formula C25H46N6O7 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]formamide.

Molecular Properties

• Compound Name: N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]formamide
• PubChem CID: 90909013
• Molecular Formula: C25H46N6O7
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.34
• IUPAC Name: N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]formamide
• SMILES: CNC1C(O)C(OC2C(NC=O)CC(N)C(C3OC(CNCC4CC(N)C4)=CCC3N)C2O)OCC1(C)O
• InChI: InChI=1S/C25H46N6O7/c1-25(35)10-36-24(20(34)23(25)29-2)38-22-17(31-11-32)7-16(28)18(19(22)33)21-15(27)4-3-14(37-21)9-30-8-12-5-13(26)6-12/h3,11-13,15-24,29-30,33-35H,4-10,26-28H2,1-2H3,(H,31,32)
• InChIKey: AWYQDLNKTQJWGR-UHFFFAOYSA-N
• XLogP: -3.42
• TPSA: 219.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]formamide (CID 90909013) is N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]formamide.

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

The canonical SMILES for N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]formamide is CNC1C(O)C(OC2C(NC=O)CC(N)C(C3OC(CNCC4CC(N)C4)=CCC3N)C2O)OCC1(C)O.

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

The InChIKey is AWYQDLNKTQJWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N6O7/c1-25(35)10-36-24(20(34)23(25)29-2)38-22-17(31-11-32)7-16(28)18(19(22)33)21-15(27)4-3-14(37-21)9-30-8-12-5-13(26)6-12/h3,11-13,15-24,29-30,33-35H,4-10,26-28H2,1-2H3,(H,31,32).

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

N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]formamide has a molecular weight of 542.68 g/mol, XLogP of -3.42, 10 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]formamide is sourced from PubChem (CID 90909013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).