1-[2-[bis[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]ethyl]amino]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

C27H51N7O18 — CID 101359393

IUPAC1-[2-[bis[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]ethyl]amino]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
SMILESO=C(NCCN(CCNC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCNC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H51N7O18/c35-7-10-13(38)16(41)19(44)22(50-10)31-25(47)28-1-4-34(5-2-29-26(48)32-23-20(45)17(42)14(39)11(8-36)51-23)6-3-30-27(49)33-24-21(46)18(43)15(40)12(9-37)52-24/h10-24,35-46H,1-9H2,(H2,28,31,47)(H2,29,32,48)(H2,30,33,49)/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyCFJTVYINCYGATE-LTCRKWBUSA-N
MW761.74 g/mol
LogP-10.41
Rot. Bonds15

About 1-[2-[bis[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]ethyl]amino]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

1-[2-[bis[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]ethyl]amino]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea (PubChem CID 101359393) has the molecular formula C27H51N7O18 and a molecular weight of 761.74 g/mol. Its IUPAC name is 1-[2-[bis[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]ethyl]amino]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea.

Molecular Properties

Compound Name1-[2-[bis[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]ethyl]amino]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
PubChem CID101359393
Molecular FormulaC27H51N7O18
Molecular Weight761.74 g/mol
Exact Mass761.33
IUPAC Name1-[2-[bis[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]ethyl]amino]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
SMILESO=C(NCCN(CCNC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCNC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H51N7O18/c35-7-10-13(38)16(41)19(44)22(50-10)31-25(47)28-1-4-34(5-2-29-26(48)32-23-20(45)17(42)14(39)11(8-36)51-23)6-3-30-27(49)33-24-21(46)18(43)15(40)12(9-37)52-24/h10-24,35-46H,1-9H2,(H2,28,31,47)(H2,29,32,48)(H2,30,33,49)/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyCFJTVYINCYGATE-LTCRKWBUSA-N
XLogP-10.41
TPSA397.08 Ų
H-Bond Donors18
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.74
LogP ≤ 5-10.41
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1019

Analyze 1-[2-[bis[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]ethyl]amino]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea with MolForge

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Related Compounds

1-(2-chloroethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 54500302
1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 5239774
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 131856810
2-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 6453781
2-bromo-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 11174069
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea
CID 122213600
2-deuterio-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 140868360
N,N'-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide
CID 101019332
N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide
CID 54571177
N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide
CID 56631374
N-(2-aminoethyl)-N'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide
CID 102473240
2-(hydroxymethyl)-6-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethylamino]oxane-3,4,5-triol
CID 85428971

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]ethyl]amino]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
The IUPAC name of 1-[2-[bis[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]ethyl]amino]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea (CID 101359393) is 1-[2-[bis[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]ethyl]amino]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea.
What is the SMILES notation for 1-[2-[bis[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]ethyl]amino]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
The canonical SMILES for 1-[2-[bis[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]ethyl]amino]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea is O=C(NCCN(CCNC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCNC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[2-[bis[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]ethyl]amino]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
The InChIKey is CFJTVYINCYGATE-LTCRKWBUSA-N. The full InChI is InChI=1S/C27H51N7O18/c35-7-10-13(38)16(41)19(44)22(50-10)31-25(47)28-1-4-34(5-2-29-26(48)32-23-20(45)17(42)14(39)11(8-36)51-23)6-3-30-27(49)33-24-21(46)18(43)15(40)12(9-37)52-24/h10-24,35-46H,1-9H2,(H2,28,31,47)(H2,29,32,48)(H2,30,33,49)/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19-,20-,21-,22-,23-,24-/m1/s1.
What are the key properties of 1-[2-[bis[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]ethyl]amino]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
1-[2-[bis[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]ethyl]amino]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea has a molecular weight of 761.74 g/mol, XLogP of -10.41, 15 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]ethyl]amino]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea is sourced from PubChem (CID 101359393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).