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

C16H32FN5O4 — CID 101291645

IUPAC2-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
SMILESC[C@H](N)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@H](N(C)C(=O)CN)[C@@H](F)C[C@H]2N)O1
InChIInChI=1S/C16H32FN5O4/c1-7(19)11-4-3-9(20)16(25-11)26-15-10(21)5-8(17)13(14(15)24)22(2)12(23)6-18/h7-11,13-16,24H,3-6,18-21H2,1-2H3/t7-,8-,9+,10+,11-,13+,14+,15+,16+/m0/s1
InChIKeyJMSOLLQJKDEKCD-ILSBRRQMSA-N
MW377.46 g/mol
LogP-2.23
Rot. Bonds5

About 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

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 (PubChem CID 101291645) has the molecular formula C16H32FN5O4 and a molecular weight of 377.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID101291645
Molecular FormulaC16H32FN5O4
Molecular Weight377.46 g/mol
Exact Mass377.24
IUPAC Name2-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
SMILESC[C@H](N)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@H](N(C)C(=O)CN)[C@@H](F)C[C@H]2N)O1
InChIInChI=1S/C16H32FN5O4/c1-7(19)11-4-3-9(20)16(25-11)26-15-10(21)5-8(17)13(14(15)24)22(2)12(23)6-18/h7-11,13-16,24H,3-6,18-21H2,1-2H3/t7-,8-,9+,10+,11-,13+,14+,15+,16+/m0/s1
InChIKeyJMSOLLQJKDEKCD-ILSBRRQMSA-N
XLogP-2.23
TPSA163.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 5-2.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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,3S,4R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide
CID 101285690
N-[4-amino-3-[3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide
CID 163052225
N-[(1S,2R,3R,4S,5S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide
CID 156588109
N-[(1S,2S,3R,4R,5S,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1R)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide
CID 154723837
(1S,2S,3R,5S,6S)-3-amino-2-[(2R,3R,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol
CID 162879962
2-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol
CID 3050355
acetic acid;(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 169440916
(2R,3R,4R,5R)-2-[(1R,2R,3R,4R,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 139025017
(5R)-2-[(4S,6R)-4,6-diamino-3-[(2R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 174007725
(1S,2S,3R,4R,5S,6R)-2-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-6-methoxy-5-(methylamino)cyclohexane-1,4-diol
CID 10427849

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](N)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@H](N(C)C(=O)CN)[C@@H](F)C[C@H]2N)O1.
What is the InChIKey of 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?
The InChIKey is JMSOLLQJKDEKCD-ILSBRRQMSA-N. The full InChI is InChI=1S/C16H32FN5O4/c1-7(19)11-4-3-9(20)16(25-11)26-15-10(21)5-8(17)13(14(15)24)22(2)12(23)6-18/h7-11,13-16,24H,3-6,18-21H2,1-2H3/t7-,8-,9+,10+,11-,13+,14+,15+,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 377.46 g/mol, XLogP of -2.23, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101291645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).