1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea

C82H140N6O10 — CID 101135693

IUPAC1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea
SMILESCCCCCCCCCCOc1cc(C(=O)NNC(=O)Nc2ccc(NC(=O)NNC(=O)c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCCCCCCC)c3)cc2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C82H140N6O10/c1-7-13-19-25-31-37-43-49-59-93-73-65-69(66-74(94-60-50-44-38-32-26-20-14-8-2)77(73)97-63-53-47-41-35-29-23-17-11-5)79(89)85-87-81(91)83-71-55-57-72(58-56-71)84-82(92)88-86-80(90)70-67-75(95-61-51-45-39-33-27-21-15-9-3)78(98-64-54-48-42-36-30-24-18-12-6)76(68-70)96-62-52-46-40-34-28-22-16-10-4/h55-58,65-68H,7-54,59-64H2,1-6H3,(H,85,89)(H,86,90)(H2,83,87,91)(H2,84,88,92)
InChIKeyADPZRJYTGNLBPC-UHFFFAOYSA-N
MW1370.05 g/mol
LogP23.74
Rot. Bonds64

About 1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea

1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea (PubChem CID 101135693) has the molecular formula C82H140N6O10 and a molecular weight of 1370.05 g/mol. Its IUPAC name is 1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea.

Molecular Properties

Compound Name1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea
PubChem CID101135693
Molecular FormulaC82H140N6O10
Molecular Weight1370.05 g/mol
Exact Mass1369.06
IUPAC Name1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea
SMILESCCCCCCCCCCOc1cc(C(=O)NNC(=O)Nc2ccc(NC(=O)NNC(=O)c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCCCCCCC)c3)cc2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C82H140N6O10/c1-7-13-19-25-31-37-43-49-59-93-73-65-69(66-74(94-60-50-44-38-32-26-20-14-8-2)77(73)97-63-53-47-41-35-29-23-17-11-5)79(89)85-87-81(91)83-71-55-57-72(58-56-71)84-82(92)88-86-80(90)70-67-75(95-61-51-45-39-33-27-21-15-9-3)78(98-64-54-48-42-36-30-24-18-12-6)76(68-70)96-62-52-46-40-34-28-22-16-10-4/h55-58,65-68H,7-54,59-64H2,1-6H3,(H,85,89)(H,86,90)(H2,83,87,91)(H2,84,88,92)
InChIKeyADPZRJYTGNLBPC-UHFFFAOYSA-N
XLogP23.74
TPSA195.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds64
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001370.05
LogP ≤ 523.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea?
The IUPAC name of 1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea (CID 101135693) is 1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea.
What is the SMILES notation for 1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea?
The canonical SMILES for 1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea is CCCCCCCCCCOc1cc(C(=O)NNC(=O)Nc2ccc(NC(=O)NNC(=O)c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCCCCCCC)c3)cc2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC.
What is the InChIKey of 1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea?
The InChIKey is ADPZRJYTGNLBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H140N6O10/c1-7-13-19-25-31-37-43-49-59-93-73-65-69(66-74(94-60-50-44-38-32-26-20-14-8-2)77(73)97-63-53-47-41-35-29-23-17-11-5)79(89)85-87-81(91)83-71-55-57-72(58-56-71)84-82(92)88-86-80(90)70-67-75(95-61-51-45-39-33-27-21-15-9-3)78(98-64-54-48-42-36-30-24-18-12-6)76(68-70)96-62-52-46-40-34-28-22-16-10-4/h55-58,65-68H,7-54,59-64H2,1-6H3,(H,85,89)(H,86,90)(H2,83,87,91)(H2,84,88,92).
What are the key properties of 1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea?
1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea has a molecular weight of 1370.05 g/mol, XLogP of 23.74, 64 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea is sourced from PubChem (CID 101135693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).