1-[4-[(2S)-butan-2-yl]phenyl]-3-[2-[3-[2-[[4-[(2R)-butan-2-yl]phenyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea

C34H46N4O2 — CID 27235829

IUPAC1-[4-[(2S)-butan-2-yl]phenyl]-3-[2-[3-[2-[[4-[(2R)-butan-2-yl]phenyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
SMILESCC[C@@H](C)c1ccc(NC(=O)NC(C)(C)c2cccc(C(C)(C)NC(=O)Nc3ccc([C@@H](C)CC)cc3)c2)cc1
InChIInChI=1S/C34H46N4O2/c1-9-23(3)25-14-18-29(19-15-25)35-31(39)37-33(5,6)27-12-11-13-28(22-27)34(7,8)38-32(40)36-30-20-16-26(17-21-30)24(4)10-2/h11-24H,9-10H2,1-8H3,(H2,35,37,39)(H2,36,38,40)/t23-,24+
InChIKeyQTCDGJKTHWYNDW-PSWAGMNNSA-N
MW542.77 g/mol
LogP8.83
Rot. Bonds10

About 1-[4-[(2S)-butan-2-yl]phenyl]-3-[2-[3-[2-[[4-[(2R)-butan-2-yl]phenyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea

1-[4-[(2S)-butan-2-yl]phenyl]-3-[2-[3-[2-[[4-[(2R)-butan-2-yl]phenyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea (PubChem CID 27235829) has the molecular formula C34H46N4O2 and a molecular weight of 542.77 g/mol. Its IUPAC name is 1-[4-[(2S)-butan-2-yl]phenyl]-3-[2-[3-[2-[[4-[(2R)-butan-2-yl]phenyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-[4-[(2S)-butan-2-yl]phenyl]-3-[2-[3-[2-[[4-[(2R)-butan-2-yl]phenyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
PubChem CID27235829
Molecular FormulaC34H46N4O2
Molecular Weight542.77 g/mol
Exact Mass542.36
IUPAC Name1-[4-[(2S)-butan-2-yl]phenyl]-3-[2-[3-[2-[[4-[(2R)-butan-2-yl]phenyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
SMILESCC[C@@H](C)c1ccc(NC(=O)NC(C)(C)c2cccc(C(C)(C)NC(=O)Nc3ccc([C@@H](C)CC)cc3)c2)cc1
InChIInChI=1S/C34H46N4O2/c1-9-23(3)25-14-18-29(19-15-25)35-31(39)37-33(5,6)27-12-11-13-28(22-27)34(7,8)38-32(40)36-30-20-16-26(17-21-30)24(4)10-2/h11-24H,9-10H2,1-8H3,(H2,35,37,39)(H2,36,38,40)/t23-,24+
InChIKeyQTCDGJKTHWYNDW-PSWAGMNNSA-N
XLogP8.83
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 58.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 1-[4-[(2S)-butan-2-yl]phenyl]-3-[2-[3-[2-[[4-[(2R)-butan-2-yl]phenyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea with MolForge

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Related Compounds

1-(4-butan-2-ylphenyl)-3-tert-butylurea
CID 6471062
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1-(4-chlorophenyl)-3-[2-(3-chlorophenyl)propan-2-yl]urea
CID 110446838
1-(2,3-dihydro-1H-inden-5-yl)-3-[2-[3-[2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)propan-2-yl]phenyl]propan-2-yl]urea
CID 27060599
1-(4-butan-2-ylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 11736822
1-(4-butan-2-ylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 11149383
1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[2-[3-(1-sulfanylpropan-2-yl)phenyl]propan-2-yl]urea
CID 89030320
1-(4-tert-butylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 71462576
1-(4-chlorophenyl)-3-[2-[3-(2-hydroxyethyl)phenyl]propan-2-yl]urea
CID 90040437
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
1-[2-[3-(1-aminoethyl)phenyl]propan-2-yl]-3-(4-chloro-3-methylphenyl)urea
CID 118259622
1-(4-butan-2-ylphenyl)-3-(2-fluorophenyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-butan-2-yl]phenyl]-3-[2-[3-[2-[[4-[(2R)-butan-2-yl]phenyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
The IUPAC name of 1-[4-[(2S)-butan-2-yl]phenyl]-3-[2-[3-[2-[[4-[(2R)-butan-2-yl]phenyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea (CID 27235829) is 1-[4-[(2S)-butan-2-yl]phenyl]-3-[2-[3-[2-[[4-[(2R)-butan-2-yl]phenyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea.
What is the SMILES notation for 1-[4-[(2S)-butan-2-yl]phenyl]-3-[2-[3-[2-[[4-[(2R)-butan-2-yl]phenyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
The canonical SMILES for 1-[4-[(2S)-butan-2-yl]phenyl]-3-[2-[3-[2-[[4-[(2R)-butan-2-yl]phenyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea is CC[C@@H](C)c1ccc(NC(=O)NC(C)(C)c2cccc(C(C)(C)NC(=O)Nc3ccc([C@@H](C)CC)cc3)c2)cc1.
What is the InChIKey of 1-[4-[(2S)-butan-2-yl]phenyl]-3-[2-[3-[2-[[4-[(2R)-butan-2-yl]phenyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
The InChIKey is QTCDGJKTHWYNDW-PSWAGMNNSA-N. The full InChI is InChI=1S/C34H46N4O2/c1-9-23(3)25-14-18-29(19-15-25)35-31(39)37-33(5,6)27-12-11-13-28(22-27)34(7,8)38-32(40)36-30-20-16-26(17-21-30)24(4)10-2/h11-24H,9-10H2,1-8H3,(H2,35,37,39)(H2,36,38,40)/t23-,24+.
What are the key properties of 1-[4-[(2S)-butan-2-yl]phenyl]-3-[2-[3-[2-[[4-[(2R)-butan-2-yl]phenyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
1-[4-[(2S)-butan-2-yl]phenyl]-3-[2-[3-[2-[[4-[(2R)-butan-2-yl]phenyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea has a molecular weight of 542.77 g/mol, XLogP of 8.83, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-butan-2-yl]phenyl]-3-[2-[3-[2-[[4-[(2R)-butan-2-yl]phenyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea is sourced from PubChem (CID 27235829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).