N-[(1S,2R,3R,4S,5R)-5-amino-2-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetamide

C21H39N5O8 — CID 137349203

IUPACN-[(1S,2R,3R,4S,5R)-5-amino-2-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetamide
SMILESCN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](NC(C)=O)C[C@H]2N)OC[C@]1(C)O
InChIInChI=1S/C21H39N5O8/c1-9(27)26-13-6-12(24)16(33-20-15(29)18(25-3)21(2,30)8-31-20)14(28)17(13)34-19-11(23)5-4-10(7-22)32-19/h4,11-20,25,28-30H,5-8,22-24H2,1-3H3,(H,26,27)/t11-,12-,13+,14-,15-,16+,17-,18-,19-,20-,21+/m1/s1
InChIKeyOBNIYNLDNPJJOU-IMHCYBRXSA-N
MW489.57 g/mol
LogP-3.67
Rot. Bonds7

About N-[(1S,2R,3R,4S,5R)-5-amino-2-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetamide

N-[(1S,2R,3R,4S,5R)-5-amino-2-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetamide (PubChem CID 137349203) has the molecular formula C21H39N5O8 and a molecular weight of 489.57 g/mol. Its IUPAC name is N-[(1S,2R,3R,4S,5R)-5-amino-2-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3R,4S,5R)-5-amino-2-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetamide
PubChem CID137349203
Molecular FormulaC21H39N5O8
Molecular Weight489.57 g/mol
Exact Mass489.28
IUPAC NameN-[(1S,2R,3R,4S,5R)-5-amino-2-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetamide
SMILESCN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](NC(C)=O)C[C@H]2N)OC[C@]1(C)O
InChIInChI=1S/C21H39N5O8/c1-9(27)26-13-6-12(24)16(33-20-15(29)18(25-3)21(2,30)8-31-20)14(28)17(13)34-19-11(23)5-4-10(7-22)32-19/h4,11-20,25,28-30H,5-8,22-24H2,1-3H3,(H,26,27)/t11-,12-,13+,14-,15-,16+,17-,18-,19-,20-,21+/m1/s1
InChIKeyOBNIYNLDNPJJOU-IMHCYBRXSA-N
XLogP-3.67
TPSA216.80 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500489.57
LogP ≤ 5-3.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze N-[(1S,2R,3R,4S,5R)-5-amino-2-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R,4S,5R)-5-amino-2-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetamide?
The IUPAC name of N-[(1S,2R,3R,4S,5R)-5-amino-2-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetamide (CID 137349203) is N-[(1S,2R,3R,4S,5R)-5-amino-2-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetamide.
What is the SMILES notation for N-[(1S,2R,3R,4S,5R)-5-amino-2-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetamide?
The canonical SMILES for N-[(1S,2R,3R,4S,5R)-5-amino-2-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetamide is CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](NC(C)=O)C[C@H]2N)OC[C@]1(C)O.
What is the InChIKey of N-[(1S,2R,3R,4S,5R)-5-amino-2-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetamide?
The InChIKey is OBNIYNLDNPJJOU-IMHCYBRXSA-N. The full InChI is InChI=1S/C21H39N5O8/c1-9(27)26-13-6-12(24)16(33-20-15(29)18(25-3)21(2,30)8-31-20)14(28)17(13)34-19-11(23)5-4-10(7-22)32-19/h4,11-20,25,28-30H,5-8,22-24H2,1-3H3,(H,26,27)/t11-,12-,13+,14-,15-,16+,17-,18-,19-,20-,21+/m1/s1.
What are the key properties of N-[(1S,2R,3R,4S,5R)-5-amino-2-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetamide?
N-[(1S,2R,3R,4S,5R)-5-amino-2-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetamide has a molecular weight of 489.57 g/mol, XLogP of -3.67, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R,4S,5R)-5-amino-2-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-4-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetamide is sourced from PubChem (CID 137349203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).