4-amino-N-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(4-amino-2-hydroxybutanoyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]-2-hydroxybutanamide

C26H51N7O12 — CID 163044775

About 4-amino-N-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(4-amino-2-hydroxybutanoyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]-2-hydroxybutanamide

4-amino-N-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(4-amino-2-hydroxybutanoyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]-2-hydroxybutanamide (PubChem CID 163044775) has the molecular formula C26H51N7O12 and a molecular weight of 653.73 g/mol. Its IUPAC name is 4-amino-N-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(4-amino-2-hydroxybutanoyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(4-amino-2-hydroxybutanoyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]-2-hydroxybutanamide
• PubChem CID: 163044775
• Molecular Formula: C26H51N7O12
• Molecular Weight: 653.73 g/mol
• Exact Mass: 653.36
• IUPAC Name: 4-amino-N-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(4-amino-2-hydroxybutanoyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]-2-hydroxybutanamide
• SMILES: NCCC(O)C(=O)NC1CCC(CN)OC1OC1C(N)CC(NC(=O)C(O)CCN)C(OC2OC(CO)C(O)C(N)C2O)C1O
• InChI: InChI=1S/C26H51N7O12/c27-5-3-14(35)23(40)32-12-2-1-10(8-29)42-25(12)44-21-11(30)7-13(33-24(41)15(36)4-6-28)22(20(21)39)45-26-19(38)17(31)18(37)16(9-34)43-26/h10-22,25-26,34-39H,1-9,27-31H2,(H,32,40)(H,33,41)
• InChIKey: QYGZULQGYVADMM-UHFFFAOYSA-N
• XLogP: -7.53
• TPSA: 346.60 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	-7.53
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(4-amino-2-hydroxybutanoyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]-2-hydroxybutanamide?

The IUPAC name of 4-amino-N-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(4-amino-2-hydroxybutanoyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]-2-hydroxybutanamide (CID 163044775) is 4-amino-N-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(4-amino-2-hydroxybutanoyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]-2-hydroxybutanamide.

What is the SMILES notation for 4-amino-N-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(4-amino-2-hydroxybutanoyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]-2-hydroxybutanamide?

The canonical SMILES for 4-amino-N-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(4-amino-2-hydroxybutanoyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]-2-hydroxybutanamide is NCCC(O)C(=O)NC1CCC(CN)OC1OC1C(N)CC(NC(=O)C(O)CCN)C(OC2OC(CO)C(O)C(N)C2O)C1O.

What is the InChIKey of 4-amino-N-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(4-amino-2-hydroxybutanoyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]-2-hydroxybutanamide?

The InChIKey is QYGZULQGYVADMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51N7O12/c27-5-3-14(35)23(40)32-12-2-1-10(8-29)42-25(12)44-21-11(30)7-13(33-24(41)15(36)4-6-28)22(20(21)39)45-26-19(38)17(31)18(37)16(9-34)43-26/h10-22,25-26,34-39H,1-9,27-31H2,(H,32,40)(H,33,41).

What are the key properties of 4-amino-N-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(4-amino-2-hydroxybutanoyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]-2-hydroxybutanamide?

4-amino-N-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(4-amino-2-hydroxybutanoyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]-2-hydroxybutanamide has a molecular weight of 653.73 g/mol, XLogP of -7.53, 14 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(4-amino-2-hydroxybutanoyl)amino]-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxan-3-yl]-2-hydroxybutanamide is sourced from PubChem (CID 163044775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).