benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate

C32H41N3O3 — CID 23446440

IUPACbenzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
SMILESCC(C)CCN(CCN(C)C)C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H41N3O3/c1-25(2)19-20-35(22-21-34(3)4)32(37)33-30(31(36)38-24-27-11-7-5-8-12-27)23-26-15-17-29(18-16-26)28-13-9-6-10-14-28/h5-18,25,30H,19-24H2,1-4H3,(H,33,37)
InChIKeyNXBRMDBUECPBMS-UHFFFAOYSA-N
MW515.70 g/mol
LogP5.63
Rot. Bonds13

About benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate

benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate (PubChem CID 23446440) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
PubChem CID23446440
Molecular FormulaC32H41N3O3
Molecular Weight515.70 g/mol
Exact Mass515.31
IUPAC Namebenzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
SMILESCC(C)CCN(CCN(C)C)C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H41N3O3/c1-25(2)19-20-35(22-21-34(3)4)32(37)33-30(31(36)38-24-27-11-7-5-8-12-27)23-26-15-17-29(18-16-26)28-13-9-6-10-14-28/h5-18,25,30H,19-24H2,1-4H3,(H,33,37)
InChIKeyNXBRMDBUECPBMS-UHFFFAOYSA-N
XLogP5.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 91076699
benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393222
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
[[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
CID 139716233
tert-butyl 5-methyl-2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]hexanoate
CID 18393259
ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393256
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-propan-2-ylphenyl)propan-2-yl]carbamoyl]amino]methylphosphonic acid
CID 139716279
benzyl (2S)-2-[[[3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 18393214
benzyl (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 18393208
benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 90716614
benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 18393241

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate?
The IUPAC name of benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate (CID 23446440) is benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate is CC(C)CCN(CCN(C)C)C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate?
The InChIKey is NXBRMDBUECPBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O3/c1-25(2)19-20-35(22-21-34(3)4)32(37)33-30(31(36)38-24-27-11-7-5-8-12-27)23-26-15-17-29(18-16-26)28-13-9-6-10-14-28/h5-18,25,30H,19-24H2,1-4H3,(H,33,37).
What are the key properties of benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate?
benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 515.70 g/mol, XLogP of 5.63, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 23446440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).