1-(2-aminoethyl)-3-[5-(2-aminoethylcarbamoylamino)-2-[4-(2-aminoethylcarbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]urea

C21H43N9O10 — CID 71055745

IUPAC1-(2-aminoethyl)-3-[5-(2-aminoethylcarbamoylamino)-2-[4-(2-aminoethylcarbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]urea
SMILESNCCNC(=O)NC1CC(NC(=O)NCCN)C(OC2OC(CO)C(O)C(NC(=O)NCCN)C2O)C(O)C1O
InChIInChI=1S/C21H43N9O10/c22-1-4-25-19(36)28-9-7-10(29-20(37)26-5-2-23)17(16(35)13(9)32)40-18-15(34)12(14(33)11(8-31)39-18)30-21(38)27-6-3-24/h9-18,31-35H,1-8,22-24H2,(H2,25,28,36)(H2,26,29,37)(H2,27,30,38)
InChIKeyZNTICKPADLLRQV-UHFFFAOYSA-N
MW581.63 g/mol
LogP-7.18
Rot. Bonds12

About 1-(2-aminoethyl)-3-[5-(2-aminoethylcarbamoylamino)-2-[4-(2-aminoethylcarbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]urea

1-(2-aminoethyl)-3-[5-(2-aminoethylcarbamoylamino)-2-[4-(2-aminoethylcarbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]urea (PubChem CID 71055745) has the molecular formula C21H43N9O10 and a molecular weight of 581.63 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-[5-(2-aminoethylcarbamoylamino)-2-[4-(2-aminoethylcarbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]urea.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-[5-(2-aminoethylcarbamoylamino)-2-[4-(2-aminoethylcarbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]urea
PubChem CID71055745
Molecular FormulaC21H43N9O10
Molecular Weight581.63 g/mol
Exact Mass581.31
IUPAC Name1-(2-aminoethyl)-3-[5-(2-aminoethylcarbamoylamino)-2-[4-(2-aminoethylcarbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]urea
SMILESNCCNC(=O)NC1CC(NC(=O)NCCN)C(OC2OC(CO)C(O)C(NC(=O)NCCN)C2O)C(O)C1O
InChIInChI=1S/C21H43N9O10/c22-1-4-25-19(36)28-9-7-10(29-20(37)26-5-2-23)17(16(35)13(9)32)40-18-15(34)12(14(33)11(8-31)39-18)30-21(38)27-6-3-24/h9-18,31-35H,1-8,22-24H2,(H2,25,28,36)(H2,26,29,37)(H2,27,30,38)
InChIKeyZNTICKPADLLRQV-UHFFFAOYSA-N
XLogP-7.18
TPSA321.06 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.63
LogP ≤ 5-7.18
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

Analyze 1-(2-aminoethyl)-3-[5-(2-aminoethylcarbamoylamino)-2-[4-(2-aminoethylcarbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]urea with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis(carbamoylamino)-3-[(2S,3R,4S,5S,6R)-4-(carbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylurea
CID 11319783
tert-butyl N-[(2S,4S,5S)-3,5-dihydroxy-2-[(1S,4S,6R)-2-hydroxy-3-[(2R,3R,6R)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate
CID 88848797
4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-[(4-amino-2-hydroxybutanoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 10604622
(2S)-4-amino-N-[(1R,2R,4R)-5-amino-4-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide
CID 118566206
2-[4,6-bis(fluoroamino)-3-[4-(fluoroamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137393836
tert-butyl N-[(2S)-6-(aminomethyl)-2-[(3R,4R,6S)-3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyoxan-3-yl]carbamate
CID 91866464
4-amino-N-[2-[4,6-diamino-3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-2-hydroxybutanamide
CID 85149310
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408
(1S,2R,4R,5S)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 162937469
(2S)-4-acetamido-N-[(1R,2S,3S,4R,5S)-2-[(2S,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-amino-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 101140136
tert-butyl N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,4S,6R)-2-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]carbamate
CID 91100481
(2S)-4-amino-N-[(1S,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide
CID 156903266

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-[5-(2-aminoethylcarbamoylamino)-2-[4-(2-aminoethylcarbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]urea?
The IUPAC name of 1-(2-aminoethyl)-3-[5-(2-aminoethylcarbamoylamino)-2-[4-(2-aminoethylcarbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]urea (CID 71055745) is 1-(2-aminoethyl)-3-[5-(2-aminoethylcarbamoylamino)-2-[4-(2-aminoethylcarbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]urea.
What is the SMILES notation for 1-(2-aminoethyl)-3-[5-(2-aminoethylcarbamoylamino)-2-[4-(2-aminoethylcarbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]urea?
The canonical SMILES for 1-(2-aminoethyl)-3-[5-(2-aminoethylcarbamoylamino)-2-[4-(2-aminoethylcarbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]urea is NCCNC(=O)NC1CC(NC(=O)NCCN)C(OC2OC(CO)C(O)C(NC(=O)NCCN)C2O)C(O)C1O.
What is the InChIKey of 1-(2-aminoethyl)-3-[5-(2-aminoethylcarbamoylamino)-2-[4-(2-aminoethylcarbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]urea?
The InChIKey is ZNTICKPADLLRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N9O10/c22-1-4-25-19(36)28-9-7-10(29-20(37)26-5-2-23)17(16(35)13(9)32)40-18-15(34)12(14(33)11(8-31)39-18)30-21(38)27-6-3-24/h9-18,31-35H,1-8,22-24H2,(H2,25,28,36)(H2,26,29,37)(H2,27,30,38).
What are the key properties of 1-(2-aminoethyl)-3-[5-(2-aminoethylcarbamoylamino)-2-[4-(2-aminoethylcarbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]urea?
1-(2-aminoethyl)-3-[5-(2-aminoethylcarbamoylamino)-2-[4-(2-aminoethylcarbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]urea has a molecular weight of 581.63 g/mol, XLogP of -7.18, 12 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-[5-(2-aminoethylcarbamoylamino)-2-[4-(2-aminoethylcarbamoylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]urea is sourced from PubChem (CID 71055745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).