3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid

C34H35N5O5S — CID 23963972

IUPAC3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCN(C(=O)c4cccs4)CC3)c(NC(=O)Nc3cccc(C)c3)c2)cc1
InChIInChI=1S/C34H35N5O5S/c1-22-8-10-24(11-9-22)27(21-31(40)41)36-32(42)25-12-13-29(28(20-25)37-34(44)35-26-6-3-5-23(2)19-26)38-14-16-39(17-15-38)33(43)30-7-4-18-45-30/h3-13,18-20,27H,14-17,21H2,1-2H3,(H,36,42)(H,40,41)(H2,35,37,44)
InChIKeyOLTIDVWVUFXXNU-UHFFFAOYSA-N
MW625.75 g/mol
LogP5.92
Rot. Bonds9

About 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid

3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 23963972) has the molecular formula C34H35N5O5S and a molecular weight of 625.75 g/mol. Its IUPAC name is 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
PubChem CID23963972
Molecular FormulaC34H35N5O5S
Molecular Weight625.75 g/mol
Exact Mass625.24
IUPAC Name3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCN(C(=O)c4cccs4)CC3)c(NC(=O)Nc3cccc(C)c3)c2)cc1
InChIInChI=1S/C34H35N5O5S/c1-22-8-10-24(11-9-22)27(21-31(40)41)36-32(42)25-12-13-29(28(20-25)37-34(44)35-26-6-3-5-23(2)19-26)38-14-16-39(17-15-38)33(43)30-7-4-18-45-30/h3-13,18-20,27H,14-17,21H2,1-2H3,(H,36,42)(H,40,41)(H2,35,37,44)
InChIKeyOLTIDVWVUFXXNU-UHFFFAOYSA-N
XLogP5.92
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23739271
3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 23961988
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23881237
3-[[3-(cyclopropanecarbonylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23885160
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878428
3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23912976
3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23849619
3-[[3-(cyclohexanecarbonylamino)-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23993375
3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23940807
3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23934756
3-[[3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23991633
3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23741099

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid (CID 23963972) is 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCN(C(=O)c4cccs4)CC3)c(NC(=O)Nc3cccc(C)c3)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is OLTIDVWVUFXXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O5S/c1-22-8-10-24(11-9-22)27(21-31(40)41)36-32(42)25-12-13-29(28(20-25)37-34(44)35-26-6-3-5-23(2)19-26)38-14-16-39(17-15-38)33(43)30-7-4-18-45-30/h3-13,18-20,27H,14-17,21H2,1-2H3,(H,36,42)(H,40,41)(H2,35,37,44).
What are the key properties of 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid?
3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 625.75 g/mol, XLogP of 5.92, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 23963972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).