1-[6-methyl-1-[6-methyl-2-[[(1R)-1-phenylethyl]carbamoylamino]naphthalen-1-yl]naphthalen-2-yl]-3-[(1R)-1-phenylethyl]urea

C40H38N4O2 — CID 101486362

IUPAC1-[6-methyl-1-[6-methyl-2-[[(1R)-1-phenylethyl]carbamoylamino]naphthalen-1-yl]naphthalen-2-yl]-3-[(1R)-1-phenylethyl]urea
SMILESCc1ccc2c(-c3c(NC(=O)N[C@H](C)c4ccccc4)ccc4cc(C)ccc34)c(NC(=O)N[C@H](C)c3ccccc3)ccc2c1
InChIInChI=1S/C40H38N4O2/c1-25-15-19-33-31(23-25)17-21-35(43-39(45)41-27(3)29-11-7-5-8-12-29)37(33)38-34-20-16-26(2)24-32(34)18-22-36(38)44-40(46)42-28(4)30-13-9-6-10-14-30/h5-24,27-28H,1-4H3,(H2,41,43,45)(H2,42,44,46)/t27-,28-/m1/s1
InChIKeyTZCJNSPCLXTFCL-VSGBNLITSA-N
MW606.77 g/mol
LogP10.04
Rot. Bonds7

About 1-[6-methyl-1-[6-methyl-2-[[(1R)-1-phenylethyl]carbamoylamino]naphthalen-1-yl]naphthalen-2-yl]-3-[(1R)-1-phenylethyl]urea

1-[6-methyl-1-[6-methyl-2-[[(1R)-1-phenylethyl]carbamoylamino]naphthalen-1-yl]naphthalen-2-yl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 101486362) has the molecular formula C40H38N4O2 and a molecular weight of 606.77 g/mol. Its IUPAC name is 1-[6-methyl-1-[6-methyl-2-[[(1R)-1-phenylethyl]carbamoylamino]naphthalen-1-yl]naphthalen-2-yl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[6-methyl-1-[6-methyl-2-[[(1R)-1-phenylethyl]carbamoylamino]naphthalen-1-yl]naphthalen-2-yl]-3-[(1R)-1-phenylethyl]urea
PubChem CID101486362
Molecular FormulaC40H38N4O2
Molecular Weight606.77 g/mol
Exact Mass606.30
IUPAC Name1-[6-methyl-1-[6-methyl-2-[[(1R)-1-phenylethyl]carbamoylamino]naphthalen-1-yl]naphthalen-2-yl]-3-[(1R)-1-phenylethyl]urea
SMILESCc1ccc2c(-c3c(NC(=O)N[C@H](C)c4ccccc4)ccc4cc(C)ccc34)c(NC(=O)N[C@H](C)c3ccccc3)ccc2c1
InChIInChI=1S/C40H38N4O2/c1-25-15-19-33-31(23-25)17-21-35(43-39(45)41-27(3)29-11-7-5-8-12-29)37(33)38-34-20-16-26(2)24-32(34)18-22-36(38)44-40(46)42-28(4)30-13-9-6-10-14-30/h5-24,27-28H,1-4H3,(H2,41,43,45)(H2,42,44,46)/t27-,28-/m1/s1
InChIKeyTZCJNSPCLXTFCL-VSGBNLITSA-N
XLogP10.04
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 510.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 1-[6-methyl-1-[6-methyl-2-[[(1R)-1-phenylethyl]carbamoylamino]naphthalen-1-yl]naphthalen-2-yl]-3-[(1R)-1-phenylethyl]urea with MolForge

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Related Compounds

1-(2-methylphenyl)-3-(1-phenylethyl)urea
CID 19165597
1-(2,4-difluorophenyl)-3-[(1R)-1-phenylethyl]urea
CID 51579251
1-naphthalen-2-yl-3-(1-phenylethyl)urea
CID 78400043
1-(2,4-dimethylphenyl)-3-[(1R)-1-pyridin-4-ylethyl]urea
CID 40637085
1-(5-fluoro-2-methylphenyl)-3-[(1S)-1-phenylethyl]urea
CID 51944551
1-(2-fluorophenyl)-3-[(1S)-1-phenylethyl]urea
CID 6995379
5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid
CID 23444449
1-(8-methylquinolin-5-yl)-3-[(1S)-1-phenylethyl]urea
CID 51945829
1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea
CID 47195644
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 8898040
1-(8-hydroxyquinolin-7-yl)-3-[(1S)-1-phenylethyl]urea
CID 101117639
(2S)-N-(2,4-dimethylphenyl)-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 9248607

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-1-[6-methyl-2-[[(1R)-1-phenylethyl]carbamoylamino]naphthalen-1-yl]naphthalen-2-yl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[6-methyl-1-[6-methyl-2-[[(1R)-1-phenylethyl]carbamoylamino]naphthalen-1-yl]naphthalen-2-yl]-3-[(1R)-1-phenylethyl]urea (CID 101486362) is 1-[6-methyl-1-[6-methyl-2-[[(1R)-1-phenylethyl]carbamoylamino]naphthalen-1-yl]naphthalen-2-yl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[6-methyl-1-[6-methyl-2-[[(1R)-1-phenylethyl]carbamoylamino]naphthalen-1-yl]naphthalen-2-yl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[6-methyl-1-[6-methyl-2-[[(1R)-1-phenylethyl]carbamoylamino]naphthalen-1-yl]naphthalen-2-yl]-3-[(1R)-1-phenylethyl]urea is Cc1ccc2c(-c3c(NC(=O)N[C@H](C)c4ccccc4)ccc4cc(C)ccc34)c(NC(=O)N[C@H](C)c3ccccc3)ccc2c1.
What is the InChIKey of 1-[6-methyl-1-[6-methyl-2-[[(1R)-1-phenylethyl]carbamoylamino]naphthalen-1-yl]naphthalen-2-yl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is TZCJNSPCLXTFCL-VSGBNLITSA-N. The full InChI is InChI=1S/C40H38N4O2/c1-25-15-19-33-31(23-25)17-21-35(43-39(45)41-27(3)29-11-7-5-8-12-29)37(33)38-34-20-16-26(2)24-32(34)18-22-36(38)44-40(46)42-28(4)30-13-9-6-10-14-30/h5-24,27-28H,1-4H3,(H2,41,43,45)(H2,42,44,46)/t27-,28-/m1/s1.
What are the key properties of 1-[6-methyl-1-[6-methyl-2-[[(1R)-1-phenylethyl]carbamoylamino]naphthalen-1-yl]naphthalen-2-yl]-3-[(1R)-1-phenylethyl]urea?
1-[6-methyl-1-[6-methyl-2-[[(1R)-1-phenylethyl]carbamoylamino]naphthalen-1-yl]naphthalen-2-yl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 606.77 g/mol, XLogP of 10.04, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-1-[6-methyl-2-[[(1R)-1-phenylethyl]carbamoylamino]naphthalen-1-yl]naphthalen-2-yl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 101486362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).