[(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

C16H33N5O5 — CID 162961987

IUPAC[(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
SMILESCN[C@@H]1[C@H](O)[C@@H](O[C@H]2O[C@@H]([C@H](C)N)CC[C@@H]2NC(N)=O)[C@H](N)C[C@H]1OC
InChIInChI=1S/C16H33N5O5/c1-7(17)10-5-4-9(21-16(19)23)15(25-10)26-14-8(18)6-11(24-3)12(20-2)13(14)22/h7-15,20,22H,4-6,17-18H2,1-3H3,(H3,19,21,23)/t7-,8+,9-,10+,11+,12-,13-,14-,15+/m0/s1
InChIKeyCSCQOBKOMFFAFN-IYJKLEIUSA-N
MW375.47 g/mol
LogP-2.04
Rot. Bonds6

About [(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

[(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 (PubChem CID 162961987) has the molecular formula C16H33N5O5 and a molecular weight of 375.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162961987
Molecular FormulaC16H33N5O5
Molecular Weight375.47 g/mol
Exact Mass375.25
IUPAC Name[(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
SMILESCN[C@@H]1[C@H](O)[C@@H](O[C@H]2O[C@@H]([C@H](C)N)CC[C@@H]2NC(N)=O)[C@H](N)C[C@H]1OC
InChIInChI=1S/C16H33N5O5/c1-7(17)10-5-4-9(21-16(19)23)15(25-10)26-14-8(18)6-11(24-3)12(20-2)13(14)22/h7-15,20,22H,4-6,17-18H2,1-3H3,(H3,19,21,23)/t7-,8+,9-,10+,11+,12-,13-,14-,15+/m0/s1
InChIKeyCSCQOBKOMFFAFN-IYJKLEIUSA-N
XLogP-2.04
TPSA167.11 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 5-2.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

(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
N-[(2S,3R,6S)-2-[(1R,2R,3R,4R,6S)-6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl]oxy-6-(methylaminomethyl)oxan-3-yl]-2-formamidoacetamide
CID 162851895
(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
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
3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol
CID 3056186
(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
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,6R)-6-amino-4-methoxy-3-(methylamino)cyclohexane-1,2-diol
CID 129322048
(2R,3R,4R,5R)-2-[(1R,2S,3S,4S,6R)-4-amino-3-[(2S,3S,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,6-dihydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 163088705
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN[C@@H]1[C@H](O)[C@@H](O[C@H]2O[C@@H]([C@H](C)N)CC[C@@H]2NC(N)=O)[C@H](N)C[C@H]1OC.
What is the InChIKey of [(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?
The InChIKey is CSCQOBKOMFFAFN-IYJKLEIUSA-N. The full InChI is InChI=1S/C16H33N5O5/c1-7(17)10-5-4-9(21-16(19)23)15(25-10)26-14-8(18)6-11(24-3)12(20-2)13(14)22/h7-15,20,22H,4-6,17-18H2,1-3H3,(H3,19,21,23)/t7-,8+,9-,10+,11+,12-,13-,14-,15+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 375.47 g/mol, XLogP of -2.04, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162961987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).