[1-[5-[[4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]-2-oxoethyl]phenyl]carbamoylamino]pentoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate

C34H39N3O8 — CID 58311974

IUPAC[1-[5-[[4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]-2-oxoethyl]phenyl]carbamoylamino]pentoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate
SMILESCc1ccc(NC(=O)c2ccc(C(=O)Cc3ccc(NC(=O)NCCCCCOC(=O)C(C)OC(=O)C(C)O)cc3)cc2)cc1
InChIInChI=1S/C34H39N3O8/c1-22-7-15-28(16-8-22)36-31(40)27-13-11-26(12-14-27)30(39)21-25-9-17-29(18-10-25)37-34(43)35-19-5-4-6-20-44-33(42)24(3)45-32(41)23(2)38/h7-18,23-24,38H,4-6,19-21H2,1-3H3,(H,36,40)(H2,35,37,43)
InChIKeyMWHSBNSCNYGLIV-UHFFFAOYSA-N
MW617.70 g/mol
LogP4.82
Rot. Bonds15

About [1-[5-[[4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]-2-oxoethyl]phenyl]carbamoylamino]pentoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate

[1-[5-[[4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]-2-oxoethyl]phenyl]carbamoylamino]pentoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate (PubChem CID 58311974) has the molecular formula C34H39N3O8 and a molecular weight of 617.70 g/mol. Its IUPAC name is [1-[5-[[4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]-2-oxoethyl]phenyl]carbamoylamino]pentoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate.

Molecular Properties

Compound Name[1-[5-[[4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]-2-oxoethyl]phenyl]carbamoylamino]pentoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate
PubChem CID58311974
Molecular FormulaC34H39N3O8
Molecular Weight617.70 g/mol
Exact Mass617.27
IUPAC Name[1-[5-[[4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]-2-oxoethyl]phenyl]carbamoylamino]pentoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate
SMILESCc1ccc(NC(=O)c2ccc(C(=O)Cc3ccc(NC(=O)NCCCCCOC(=O)C(C)OC(=O)C(C)O)cc3)cc2)cc1
InChIInChI=1S/C34H39N3O8/c1-22-7-15-28(16-8-22)36-31(40)27-13-11-26(12-14-27)30(39)21-25-9-17-29(18-10-25)37-34(43)35-19-5-4-6-20-44-33(42)24(3)45-32(41)23(2)38/h7-18,23-24,38H,4-6,19-21H2,1-3H3,(H,36,40)(H2,35,37,43)
InChIKeyMWHSBNSCNYGLIV-UHFFFAOYSA-N
XLogP4.82
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.70
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-acetamidophenyl)acetyl]-N-[4-(2-oxopropyl)phenyl]benzamide
CID 160995920
N-[4-(2-hydrazinyl-2-oxoethyl)phenyl]-4-methylbenzamide
CID 100591745
1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride
CID 163284843
4-(3-methoxypropylcarbamoylamino)-N-phenylbenzamide
CID 52793055
4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874435
4-methyl-N-[4-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 2330632
4-(3-triethoxysilylpropylcarbamoylamino)-N-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]benzamide
CID 155657712
1-N-butyl-4-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109043732
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345
1-(4-chlorophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874536
4-(butylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180623
N-[4-(tetradecylcarbamoylamino)phenyl]benzamide
CID 24820448

Frequently Asked Questions

What is the IUPAC name of [1-[5-[[4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]-2-oxoethyl]phenyl]carbamoylamino]pentoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate?
The IUPAC name of [1-[5-[[4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]-2-oxoethyl]phenyl]carbamoylamino]pentoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate (CID 58311974) is [1-[5-[[4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]-2-oxoethyl]phenyl]carbamoylamino]pentoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate.
What is the SMILES notation for [1-[5-[[4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]-2-oxoethyl]phenyl]carbamoylamino]pentoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate?
The canonical SMILES for [1-[5-[[4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]-2-oxoethyl]phenyl]carbamoylamino]pentoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate is Cc1ccc(NC(=O)c2ccc(C(=O)Cc3ccc(NC(=O)NCCCCCOC(=O)C(C)OC(=O)C(C)O)cc3)cc2)cc1.
What is the InChIKey of [1-[5-[[4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]-2-oxoethyl]phenyl]carbamoylamino]pentoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate?
The InChIKey is MWHSBNSCNYGLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O8/c1-22-7-15-28(16-8-22)36-31(40)27-13-11-26(12-14-27)30(39)21-25-9-17-29(18-10-25)37-34(43)35-19-5-4-6-20-44-33(42)24(3)45-32(41)23(2)38/h7-18,23-24,38H,4-6,19-21H2,1-3H3,(H,36,40)(H2,35,37,43).
What are the key properties of [1-[5-[[4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]-2-oxoethyl]phenyl]carbamoylamino]pentoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate?
[1-[5-[[4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]-2-oxoethyl]phenyl]carbamoylamino]pentoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate has a molecular weight of 617.70 g/mol, XLogP of 4.82, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[[4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]-2-oxoethyl]phenyl]carbamoylamino]pentoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate is sourced from PubChem (CID 58311974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).