2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide

C16H33N5O5 — CID 101285690

IUPAC2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide
SMILESCOC1C[C@@H](N)[C@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN
InChIInChI=1S/C16H33N5O5/c1-21(12(22)7-18)13-11(24-2)5-10(20)15(14(13)23)26-16-9(19)4-3-8(6-17)25-16/h8-11,13-16,23H,3-7,17-20H2,1-2H3/t8-,9+,10+,11?,13+,14+,15-,16+/m0/s1
InChIKeyJCMGTIXJTDLOQI-PJXVJYNDSA-N
MW375.47 g/mol
LogP-2.94
Rot. Bonds6

About 2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide

2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide (PubChem CID 101285690) has the molecular formula C16H33N5O5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide
PubChem CID101285690
Molecular FormulaC16H33N5O5
Molecular Weight375.47 g/mol
Exact Mass375.25
IUPAC Name2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide
SMILESCOC1C[C@@H](N)[C@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN
InChIInChI=1S/C16H33N5O5/c1-21(12(22)7-18)13-11(24-2)5-10(20)15(14(13)23)26-16-9(19)4-3-8(6-17)25-16/h8-11,13-16,23H,3-7,17-20H2,1-2H3/t8-,9+,10+,11?,13+,14+,15-,16+/m0/s1
InChIKeyJCMGTIXJTDLOQI-PJXVJYNDSA-N
XLogP-2.94
TPSA172.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 5-2.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide with MolForge

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Launch Full Analysis

Related Compounds

3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol
CID 3056186
N-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide
CID 46174030
2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide
CID 162899434
2-amino-N-[(1S,2R,3R,4S,5S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide
CID 12902785
2-amino-N-[(1S,2R,3R,4R,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-fluoro-2-hydroxycyclohexyl]-N-methylacetamide
CID 101291645
6-(aminomethyl)-2-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxyoxan-3-ol
CID 166506840
(1R,2R,3R,5S,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol
CID 13019101
N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide
CID 3059852
6-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-3-methyl-4-(methylamino)oxane-3,5-diol
CID 3055299
2-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]acetamide
CID 70670073
2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 162850276
tert-butyl N-[(1S,3R,4S,5R)-5-amino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]carbamate
CID 70833097

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide?
The IUPAC name of 2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide (CID 101285690) is 2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide.
What is the SMILES notation for 2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide?
The canonical SMILES for 2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide is COC1C[C@@H](N)[C@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN.
What is the InChIKey of 2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide?
The InChIKey is JCMGTIXJTDLOQI-PJXVJYNDSA-N. The full InChI is InChI=1S/C16H33N5O5/c1-21(12(22)7-18)13-11(24-2)5-10(20)15(14(13)23)26-16-9(19)4-3-8(6-17)25-16/h8-11,13-16,23H,3-7,17-20H2,1-2H3/t8-,9+,10+,11?,13+,14+,15-,16+/m0/s1.
What are the key properties of 2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide?
2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide has a molecular weight of 375.47 g/mol, XLogP of -2.94, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,2R,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide is sourced from PubChem (CID 101285690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).