3,6-diamino-N-[(2S,3R)-2-[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide

C20H40N6O6 — CID 10253724

IUPAC3,6-diamino-N-[(2S,3R)-2-[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide
SMILESCN[C@H]1[C@@H](O)[C@H](O[C@H]2OC(CN)=CC[C@H]2NC(=O)CC(N)CCCN)[C@@H](N)[C@H](O)[C@H]1OC
InChIInChI=1S/C20H40N6O6/c1-25-15-17(29)18(14(24)16(28)19(15)30-2)32-20-12(6-5-11(9-22)31-20)26-13(27)8-10(23)4-3-7-21/h5,10,12,14-20,25,28-29H,3-4,6-9,21-24H2,1-2H3,(H,26,27)/t10?,12-,14+,15+,16+,17-,18-,19+,20-/m1/s1
InChIKeyWTENXKAJCSHCNH-PKOKIZPKSA-N
MW460.58 g/mol
LogP-3.43
Rot. Bonds11

About 3,6-diamino-N-[(2S,3R)-2-[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide

3,6-diamino-N-[(2S,3R)-2-[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide (PubChem CID 10253724) has the molecular formula C20H40N6O6 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3,6-diamino-N-[(2S,3R)-2-[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide.

Molecular Properties

Compound Name3,6-diamino-N-[(2S,3R)-2-[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide
PubChem CID10253724
Molecular FormulaC20H40N6O6
Molecular Weight460.58 g/mol
Exact Mass460.30
IUPAC Name3,6-diamino-N-[(2S,3R)-2-[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide
SMILESCN[C@H]1[C@@H](O)[C@H](O[C@H]2OC(CN)=CC[C@H]2NC(=O)CC(N)CCCN)[C@@H](N)[C@H](O)[C@H]1OC
InChIInChI=1S/C20H40N6O6/c1-25-15-17(29)18(14(24)16(28)19(15)30-2)32-20-12(6-5-11(9-22)31-20)26-13(27)8-10(23)4-3-7-21/h5,10,12,14-20,25,28-29H,3-4,6-9,21-24H2,1-2H3,(H,26,27)/t10?,12-,14+,15+,16+,17-,18-,19+,20-/m1/s1
InChIKeyWTENXKAJCSHCNH-PKOKIZPKSA-N
XLogP-3.43
TPSA213.36 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500460.58
LogP ≤ 5-3.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 3,6-diamino-N-[(2S,3R)-2-[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-N-[(2S,3R)-2-[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide?
The IUPAC name of 3,6-diamino-N-[(2S,3R)-2-[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide (CID 10253724) is 3,6-diamino-N-[(2S,3R)-2-[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide.
What is the SMILES notation for 3,6-diamino-N-[(2S,3R)-2-[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide?
The canonical SMILES for 3,6-diamino-N-[(2S,3R)-2-[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide is CN[C@H]1[C@@H](O)[C@H](O[C@H]2OC(CN)=CC[C@H]2NC(=O)CC(N)CCCN)[C@@H](N)[C@H](O)[C@H]1OC.
What is the InChIKey of 3,6-diamino-N-[(2S,3R)-2-[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide?
The InChIKey is WTENXKAJCSHCNH-PKOKIZPKSA-N. The full InChI is InChI=1S/C20H40N6O6/c1-25-15-17(29)18(14(24)16(28)19(15)30-2)32-20-12(6-5-11(9-22)31-20)26-13(27)8-10(23)4-3-7-21/h5,10,12,14-20,25,28-29H,3-4,6-9,21-24H2,1-2H3,(H,26,27)/t10?,12-,14+,15+,16+,17-,18-,19+,20-/m1/s1.
What are the key properties of 3,6-diamino-N-[(2S,3R)-2-[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide?
3,6-diamino-N-[(2S,3R)-2-[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide has a molecular weight of 460.58 g/mol, XLogP of -3.43, 11 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-N-[(2S,3R)-2-[(1R,2S,3S,4S,5S,6R)-2-amino-3,6-dihydroxy-4-methoxy-5-(methylamino)cyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]hexanamide is sourced from PubChem (CID 10253724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).