3-[3,5-bis[bis(1,3-dihydroxypropan-2-yl)carbamoylamino]phenyl]-1,1-bis(1,3-dihydroxypropan-2-yl)urea

C27H48N6O15 — CID 20812556

IUPAC3-[3,5-bis[bis(1,3-dihydroxypropan-2-yl)carbamoylamino]phenyl]-1,1-bis(1,3-dihydroxypropan-2-yl)urea
SMILESO=C(Nc1cc(NC(=O)N(C(CO)CO)C(CO)CO)cc(NC(=O)N(C(CO)CO)C(CO)CO)c1)N(C(CO)CO)C(CO)CO
InChIInChI=1S/C27H48N6O15/c34-4-19(5-35)31(20(6-36)7-37)25(46)28-16-1-17(29-26(47)32(21(8-38)9-39)22(10-40)11-41)3-18(2-16)30-27(48)33(23(12-42)13-43)24(14-44)15-45/h1-3,19-24,34-45H,4-15H2,(H,28,46)(H,29,47)(H,30,48)
InChIKeyPPUCVYHNYXXFRV-UHFFFAOYSA-N
MW696.71 g/mol
LogP-5.69
Rot. Bonds21

About 3-[3,5-bis[bis(1,3-dihydroxypropan-2-yl)carbamoylamino]phenyl]-1,1-bis(1,3-dihydroxypropan-2-yl)urea

3-[3,5-bis[bis(1,3-dihydroxypropan-2-yl)carbamoylamino]phenyl]-1,1-bis(1,3-dihydroxypropan-2-yl)urea (PubChem CID 20812556) has the molecular formula C27H48N6O15 and a molecular weight of 696.71 g/mol. Its IUPAC name is 3-[3,5-bis[bis(1,3-dihydroxypropan-2-yl)carbamoylamino]phenyl]-1,1-bis(1,3-dihydroxypropan-2-yl)urea.

Molecular Properties

Compound Name3-[3,5-bis[bis(1,3-dihydroxypropan-2-yl)carbamoylamino]phenyl]-1,1-bis(1,3-dihydroxypropan-2-yl)urea
PubChem CID20812556
Molecular FormulaC27H48N6O15
Molecular Weight696.71 g/mol
Exact Mass696.32
IUPAC Name3-[3,5-bis[bis(1,3-dihydroxypropan-2-yl)carbamoylamino]phenyl]-1,1-bis(1,3-dihydroxypropan-2-yl)urea
SMILESO=C(Nc1cc(NC(=O)N(C(CO)CO)C(CO)CO)cc(NC(=O)N(C(CO)CO)C(CO)CO)c1)N(C(CO)CO)C(CO)CO
InChIInChI=1S/C27H48N6O15/c34-4-19(5-35)31(20(6-36)7-37)25(46)28-16-1-17(29-26(47)32(21(8-38)9-39)22(10-40)11-41)3-18(2-16)30-27(48)33(23(12-42)13-43)24(14-44)15-45/h1-3,19-24,34-45H,4-15H2,(H,28,46)(H,29,47)(H,30,48)
InChIKeyPPUCVYHNYXXFRV-UHFFFAOYSA-N
XLogP-5.69
TPSA339.78 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.71
LogP ≤ 5-5.69
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

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Related Compounds

N-(3,5-diacetamidophenyl)acetamide
CID 12731559
1-(2-cyclopropyl-2-hydroxyethyl)-3-(3,5-dichlorophenyl)-1-methylurea
CID 111859033
1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 40636276
3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 96542792
3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea
CID 97253577
3-(3-bromo-5-fluorophenyl)-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 111476030
2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426173
3-(3,5-dimethoxyphenyl)-1-ethyl-1-(2-hydroxyethyl)urea
CID 108869470
3-(3,5-dimethylphenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea
CID 3864495
1-(1-hydroxypropan-2-yl)-1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 104553891
1,1-dibutyl-3-(3,5-dihydroxyphenyl)urea
CID 108895483
1-(3,5-dichlorophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 103910043

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[bis(1,3-dihydroxypropan-2-yl)carbamoylamino]phenyl]-1,1-bis(1,3-dihydroxypropan-2-yl)urea?
The IUPAC name of 3-[3,5-bis[bis(1,3-dihydroxypropan-2-yl)carbamoylamino]phenyl]-1,1-bis(1,3-dihydroxypropan-2-yl)urea (CID 20812556) is 3-[3,5-bis[bis(1,3-dihydroxypropan-2-yl)carbamoylamino]phenyl]-1,1-bis(1,3-dihydroxypropan-2-yl)urea.
What is the SMILES notation for 3-[3,5-bis[bis(1,3-dihydroxypropan-2-yl)carbamoylamino]phenyl]-1,1-bis(1,3-dihydroxypropan-2-yl)urea?
The canonical SMILES for 3-[3,5-bis[bis(1,3-dihydroxypropan-2-yl)carbamoylamino]phenyl]-1,1-bis(1,3-dihydroxypropan-2-yl)urea is O=C(Nc1cc(NC(=O)N(C(CO)CO)C(CO)CO)cc(NC(=O)N(C(CO)CO)C(CO)CO)c1)N(C(CO)CO)C(CO)CO.
What is the InChIKey of 3-[3,5-bis[bis(1,3-dihydroxypropan-2-yl)carbamoylamino]phenyl]-1,1-bis(1,3-dihydroxypropan-2-yl)urea?
The InChIKey is PPUCVYHNYXXFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N6O15/c34-4-19(5-35)31(20(6-36)7-37)25(46)28-16-1-17(29-26(47)32(21(8-38)9-39)22(10-40)11-41)3-18(2-16)30-27(48)33(23(12-42)13-43)24(14-44)15-45/h1-3,19-24,34-45H,4-15H2,(H,28,46)(H,29,47)(H,30,48).
What are the key properties of 3-[3,5-bis[bis(1,3-dihydroxypropan-2-yl)carbamoylamino]phenyl]-1,1-bis(1,3-dihydroxypropan-2-yl)urea?
3-[3,5-bis[bis(1,3-dihydroxypropan-2-yl)carbamoylamino]phenyl]-1,1-bis(1,3-dihydroxypropan-2-yl)urea has a molecular weight of 696.71 g/mol, XLogP of -5.69, 21 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[bis(1,3-dihydroxypropan-2-yl)carbamoylamino]phenyl]-1,1-bis(1,3-dihydroxypropan-2-yl)urea is sourced from PubChem (CID 20812556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).