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

C18H36N6O6 — CID 156588109

IUPACN-[(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
SMILESCO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)C/N=C/N
InChIInChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)/t8?,9-,10+,12+,13+,14+,15-,16-,17-,18-/m1/s1
InChIKeyVFBPKQSATYZKRX-WTQYINPVSA-N
MW432.52 g/mol
LogP-3.56
Rot. Bonds7

About 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

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 (PubChem CID 156588109) has the molecular formula C18H36N6O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID156588109
Molecular FormulaC18H36N6O6
Molecular Weight432.52 g/mol
Exact Mass432.27
IUPAC NameN-[(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
SMILESCO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)C/N=C/N
InChIInChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)/t8?,9-,10+,12+,13+,14+,15-,16-,17-,18-/m1/s1
InChIKeyVFBPKQSATYZKRX-WTQYINPVSA-N
XLogP-3.56
TPSA204.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 5-3.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide
CID 3059852
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
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-[(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-[4,6-diamino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4-(methylamino)oxane-3,5-diol
CID 3050355
(2S,3S,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-ol
CID 163085908
[(2R,3S,6R)-6-[(1S)-1-aminoethyl]-2-[(1S,2S,3R,4R,6R)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxyoxan-3-yl]urea
CID 162961987

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)C/N=C/N.
What is the InChIKey of 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?
The InChIKey is VFBPKQSATYZKRX-WTQYINPVSA-N. The full InChI is InChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)/t8?,9-,10+,12+,13+,14+,15-,16-,17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 432.52 g/mol, XLogP of -3.56, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156588109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).