3-benzyl-1-[(5S)-7-[[4-chloro-3-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-propylurea

C33H41ClN6O4 — CID 118929489

IUPAC3-benzyl-1-[(5S)-7-[[4-chloro-3-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-propylurea
SMILESCCCN(C(=O)NCc1ccccc1)N1CCN(Cc2ccc(Cl)c(N(C)C)c2)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C1
InChIInChI=1S/C33H41ClN6O4/c1-4-16-40(33(44)35-21-25-8-6-5-7-9-25)39-18-17-38(22-26-12-15-28(34)30(20-26)37(2)3)32(43)29(36-31(42)23-39)19-24-10-13-27(41)14-11-24/h5-15,20,29,41H,4,16-19,21-23H2,1-3H3,(H,35,44)(H,36,42)/t29-/m0/s1
InChIKeyNFWAHABHDLSGIN-LJAQVGFWSA-N
MW621.18 g/mol
LogP4.02
Rot. Bonds10

About 3-benzyl-1-[(5S)-7-[[4-chloro-3-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-propylurea

3-benzyl-1-[(5S)-7-[[4-chloro-3-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-propylurea (PubChem CID 118929489) has the molecular formula C33H41ClN6O4 and a molecular weight of 621.18 g/mol. Its IUPAC name is 3-benzyl-1-[(5S)-7-[[4-chloro-3-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-propylurea.

Molecular Properties

Compound Name3-benzyl-1-[(5S)-7-[[4-chloro-3-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-propylurea
PubChem CID118929489
Molecular FormulaC33H41ClN6O4
Molecular Weight621.18 g/mol
Exact Mass620.29
IUPAC Name3-benzyl-1-[(5S)-7-[[4-chloro-3-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-propylurea
SMILESCCCN(C(=O)NCc1ccccc1)N1CCN(Cc2ccc(Cl)c(N(C)C)c2)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C1
InChIInChI=1S/C33H41ClN6O4/c1-4-16-40(33(44)35-21-25-8-6-5-7-9-25)39-18-17-38(22-26-12-15-28(34)30(20-26)37(2)3)32(43)29(36-31(42)23-39)19-24-10-13-27(41)14-11-24/h5-15,20,29,41H,4,16-19,21-23H2,1-3H3,(H,35,44)(H,36,42)/t29-/m0/s1
InChIKeyNFWAHABHDLSGIN-LJAQVGFWSA-N
XLogP4.02
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.18
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-1-[(5S)-7-[(2-chloro-4-ethenylphenyl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-1-propylurea
CID 118929443
1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea
CID 118929450
1-benzyl-3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59324773
1-[(5S,8aS)-7-benzyl-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 71132941
1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 71132347
1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea
CID 118929429
benzyl N-[4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl]carbamate
CID 118929409
[4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl] N,N-dimethylcarbamate
CID 118929687
1-[(5S)-5-[(4-butan-2-ylphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea
CID 118929408
1-[(5S,8aS)-7-[(3-bromophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 71137692
(6S,9aS)-N-benzyl-8-[[4-chloro-3-(dimethylamino)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4-oxo-2-prop-2-ynyl-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 88581579
1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 71132852

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(5S)-7-[[4-chloro-3-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-propylurea?
The IUPAC name of 3-benzyl-1-[(5S)-7-[[4-chloro-3-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-propylurea (CID 118929489) is 3-benzyl-1-[(5S)-7-[[4-chloro-3-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-propylurea.
What is the SMILES notation for 3-benzyl-1-[(5S)-7-[[4-chloro-3-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-propylurea?
The canonical SMILES for 3-benzyl-1-[(5S)-7-[[4-chloro-3-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-propylurea is CCCN(C(=O)NCc1ccccc1)N1CCN(Cc2ccc(Cl)c(N(C)C)c2)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C1.
What is the InChIKey of 3-benzyl-1-[(5S)-7-[[4-chloro-3-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-propylurea?
The InChIKey is NFWAHABHDLSGIN-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H41ClN6O4/c1-4-16-40(33(44)35-21-25-8-6-5-7-9-25)39-18-17-38(22-26-12-15-28(34)30(20-26)37(2)3)32(43)29(36-31(42)23-39)19-24-10-13-27(41)14-11-24/h5-15,20,29,41H,4,16-19,21-23H2,1-3H3,(H,35,44)(H,36,42)/t29-/m0/s1.
What are the key properties of 3-benzyl-1-[(5S)-7-[[4-chloro-3-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-propylurea?
3-benzyl-1-[(5S)-7-[[4-chloro-3-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-propylurea has a molecular weight of 621.18 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(5S)-7-[[4-chloro-3-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-1,4,7-triazonan-1-yl]-1-propylurea is sourced from PubChem (CID 118929489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).