1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea

C74H82N4O12 — CID 11521002

IUPAC1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea
SMILESO=C(NCCCCNC(=O)N[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C74H82N4O12/c79-73(77-71-69(87-51-61-39-21-7-22-40-61)67(85-49-59-35-17-5-18-36-59)65(83-47-57-31-13-3-14-32-57)63(89-71)53-81-45-55-27-9-1-10-28-55)75-43-25-26-44-76-74(80)78-72-70(88-52-62-41-23-8-24-42-62)68(86-50-60-37-19-6-20-38-60)66(84-48-58-33-15-4-16-34-58)64(90-72)54-82-46-56-29-11-2-12-30-56/h1-24,27-42,63-72H,25-26,43-54H2,(H2,75,77,79)(H2,76,78,80)/t63-,64-,65-,66-,67+,68+,69-,70-,71+,72+/m1/s1
InChIKeyBSCSJZAJUSPUQJ-HAJCZZIXSA-N
MW1219.49 g/mol
LogP11.76
Rot. Bonds33

About 1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea

1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea (PubChem CID 11521002) has the molecular formula C74H82N4O12 and a molecular weight of 1219.49 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea
PubChem CID11521002
Molecular FormulaC74H82N4O12
Molecular Weight1219.49 g/mol
Exact Mass1218.59
IUPAC Name1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea
SMILESO=C(NCCCCNC(=O)N[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C74H82N4O12/c79-73(77-71-69(87-51-61-39-21-7-22-40-61)67(85-49-59-35-17-5-18-36-59)65(83-47-57-31-13-3-14-32-57)63(89-71)53-81-45-55-27-9-1-10-28-55)75-43-25-26-44-76-74(80)78-72-70(88-52-62-41-23-8-24-42-62)68(86-50-60-37-19-6-20-38-60)66(84-48-58-33-15-4-16-34-58)64(90-72)54-82-46-56-29-11-2-12-30-56/h1-24,27-42,63-72H,25-26,43-54H2,(H2,75,77,79)(H2,76,78,80)/t63-,64-,65-,66-,67+,68+,69-,70-,71+,72+/m1/s1
InChIKeyBSCSJZAJUSPUQJ-HAJCZZIXSA-N
XLogP11.76
TPSA174.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.49
LogP ≤ 511.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea with MolForge

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Related Compounds

1-benzyl-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]urea
CID 102255225
N-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 10627095
N-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzamide
CID 132990345
[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamate
CID 102396246
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3S,4R,5S)-N-hexyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 15371070
N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 132563700
N-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 23730048
phenyl-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone
CID 146165841
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea?
The IUPAC name of 1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea (CID 11521002) is 1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea.
What is the SMILES notation for 1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea?
The canonical SMILES for 1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea is O=C(NCCCCNC(=O)N[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea?
The InChIKey is BSCSJZAJUSPUQJ-HAJCZZIXSA-N. The full InChI is InChI=1S/C74H82N4O12/c79-73(77-71-69(87-51-61-39-21-7-22-40-61)67(85-49-59-35-17-5-18-36-59)65(83-47-57-31-13-3-14-32-57)63(89-71)53-81-45-55-27-9-1-10-28-55)75-43-25-26-44-76-74(80)78-72-70(88-52-62-41-23-8-24-42-62)68(86-50-60-37-19-6-20-38-60)66(84-48-58-33-15-4-16-34-58)64(90-72)54-82-46-56-29-11-2-12-30-56/h1-24,27-42,63-72H,25-26,43-54H2,(H2,75,77,79)(H2,76,78,80)/t63-,64-,65-,66-,67+,68+,69-,70-,71+,72+/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea?
1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea has a molecular weight of 1219.49 g/mol, XLogP of 11.76, 33 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea is sourced from PubChem (CID 11521002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).