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

C27H53N7O10 — CID 91038987

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

4-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 91038987) has the molecular formula C27H53N7O10 and a molecular weight of 635.76 g/mol. Its IUPAC name is 4-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: 4-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 91038987
• Molecular Formula: C27H53N7O10
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.39
• IUPAC Name: 4-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: NCCC(O)C(=O)NC1CC(N)C(C2OC(CN)C(O)CC2NCC2CC(N)C2)C(O)C1OC1OC(CO)C(O)C(N)C1O
• InChI: InChI=1S/C27H53N7O10/c28-2-1-15(36)26(41)34-14-5-12(31)19(22(39)25(14)44-27-23(40)20(32)21(38)18(9-35)43-27)24-13(6-16(37)17(7-29)42-24)33-8-10-3-11(30)4-10/h10-25,27,33,35-40H,1-9,28-32H2,(H,34,41)
• InChIKey: YBLZDIVDFAHXGN-UHFFFAOYSA-N
• XLogP: -6.79
• TPSA: 320.30 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	-6.79
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 4-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 91038987) is 4-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

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

The canonical SMILES for 4-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is NCCC(O)C(=O)NC1CC(N)C(C2OC(CN)C(O)CC2NCC2CC(N)C2)C(O)C1OC1OC(CO)C(O)C(N)C1O.

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

The InChIKey is YBLZDIVDFAHXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N7O10/c28-2-1-15(36)26(41)34-14-5-12(31)19(22(39)25(14)44-27-23(40)20(32)21(38)18(9-35)43-27)24-13(6-16(37)17(7-29)42-24)33-8-10-3-11(30)4-10/h10-25,27,33,35-40H,1-9,28-32H2,(H,34,41).

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

4-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 635.76 g/mol, XLogP of -6.79, 12 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 91038987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).