3-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide

C25H51N7O11 — CID 91473116

IUPAC3-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
SMILESNCCC(O)CNCC1OC(C2C(N)CC(NC(=O)C(O)CN)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O
InChIInChI=1S/C25H51N7O11/c26-2-1-9(34)6-31-7-15-13(35)4-11(29)22(41-15)17-10(28)3-12(32-24(40)14(36)5-27)23(20(17)38)43-25-21(39)18(30)19(37)16(8-33)42-25/h9-23,25,31,33-39H,1-8,26-30H2,(H,32,40)
InChIKeyQHAKVFJVEXGYRU-UHFFFAOYSA-N
MW625.72 g/mol
LogP-8.20
Rot. Bonds13

About 3-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide

3-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide (PubChem CID 91473116) has the molecular formula C25H51N7O11 and a molecular weight of 625.72 g/mol. Its IUPAC name is 3-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name3-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
PubChem CID91473116
Molecular FormulaC25H51N7O11
Molecular Weight625.72 g/mol
Exact Mass625.36
IUPAC Name3-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
SMILESNCCC(O)CNCC1OC(C2C(N)CC(NC(=O)C(O)CN)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O
InChIInChI=1S/C25H51N7O11/c26-2-1-9(34)6-31-7-15-13(35)4-11(29)22(41-15)17-10(28)3-12(32-24(40)14(36)5-27)23(20(17)38)43-25-21(39)18(30)19(37)16(8-33)42-25/h9-23,25,31,33-39H,1-8,26-30H2,(H,32,40)
InChIKeyQHAKVFJVEXGYRU-UHFFFAOYSA-N
XLogP-8.20
TPSA340.53 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 5-8.20
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Analyze 3-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide with MolForge

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Launch Full Analysis

Related Compounds

4-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 91275079
4-amino-N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 91384767
2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4,5-triol
CID 91215993
5-amino-6-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-2-[[(4-amino-2-hydroxybutyl)amino]methyl]oxane-3,4-diol
CID 91125195
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
(2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
CID 67891882
4-amino-N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 90820774
4-amino-N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 90743607
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 67891881
3-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
CID 90747128
(2S)-4-amino-N-[(1S,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide
CID 156903266
4-amino-N-[5-amino-4-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)oxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 91200757

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide?
The IUPAC name of 3-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide (CID 91473116) is 3-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide.
What is the SMILES notation for 3-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide?
The canonical SMILES for 3-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide is NCCC(O)CNCC1OC(C2C(N)CC(NC(=O)C(O)CN)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O.
What is the InChIKey of 3-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide?
The InChIKey is QHAKVFJVEXGYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51N7O11/c26-2-1-9(34)6-31-7-15-13(35)4-11(29)22(41-15)17-10(28)3-12(32-24(40)14(36)5-27)23(20(17)38)43-25-21(39)18(30)19(37)16(8-33)42-25/h9-23,25,31,33-39H,1-8,26-30H2,(H,32,40).
What are the key properties of 3-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide?
3-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide has a molecular weight of 625.72 g/mol, XLogP of -8.20, 13 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-amino-4-[3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide is sourced from PubChem (CID 91473116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).