4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide

C16H33N5O7 — CID 163062066

IUPAC4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
SMILESNCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2N)CC1O
InChIInChI=1S/C16H33N5O7/c17-2-1-8(22)15(26)21-7-3-6(19)10(4-9(7)23)27-16-12(20)14(25)13(24)11(5-18)28-16/h6-14,16,22-25H,1-5,17-20H2,(H,21,26)
InChIKeyWMUNKZAZIGVJSP-UHFFFAOYSA-N
MW407.47 g/mol
LogP-5.22
Rot. Bonds7

About 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide

4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 163062066) has the molecular formula C16H33N5O7 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

Compound Name4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
PubChem CID163062066
Molecular FormulaC16H33N5O7
Molecular Weight407.47 g/mol
Exact Mass407.24
IUPAC Name4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
SMILESNCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2N)CC1O
InChIInChI=1S/C16H33N5O7/c17-2-1-8(22)15(26)21-7-3-6(19)10(4-9(7)23)27-16-12(20)14(25)13(24)11(5-18)28-16/h6-14,16,22-25H,1-5,17-20H2,(H,21,26)
InChIKeyWMUNKZAZIGVJSP-UHFFFAOYSA-N
XLogP-5.22
TPSA232.56 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500407.47
LogP ≤ 5-5.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide with MolForge

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Related Compounds

4-amino-N-[(2R,3R)-5-amino-4-[(3S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
CID 23305069
(2R)-4-amino-N-[(1S,4R)-5-amino-4-[(2S,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 139025063
(2S)-4-amino-N-[(1R,2R,4R)-5-amino-4-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide
CID 118566206
(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(3-aminopropylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 10142905
(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
CID 102093890
(2S)-4-amino-N-[(1R,3R,4R)-5-amino-4-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(8-aminooctylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 70864069
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide;sulfuric acid
CID 171394378
(2S)-4-amino-N-[(1R,3R,4S)-5-amino-4-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-[[(2S)-4-amino-2-hydroxybutanoyl]-(3-aminopropyl)amino]ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 58863034
(2R,3S,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2S,4S,5S)-2,4-diamino-5-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 11702250
4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 13019023
(2S)-4-amino-N-[(1R,2R,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 124835987
(2S)-4-amino-N-[(2S,3S)-5-amino-2-[(5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(5S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 134693982

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?
The IUPAC name of 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide (CID 163062066) is 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide.
What is the SMILES notation for 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?
The canonical SMILES for 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide is NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2N)CC1O.
What is the InChIKey of 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?
The InChIKey is WMUNKZAZIGVJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O7/c17-2-1-8(22)15(26)21-7-3-6(19)10(4-9(7)23)27-16-12(20)14(25)13(24)11(5-18)28-16/h6-14,16,22-25H,1-5,17-20H2,(H,21,26).
What are the key properties of 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?
4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 407.47 g/mol, XLogP of -5.22, 7 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 163062066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).