3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid

C38H40N4O6 — CID 23741099

IUPAC3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCOc1ccc(CC(=O)Nc2cc(C(=O)NC(CC(=O)O)c3ccc(C)cc3)ccc2N2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C38H40N4O6/c1-26-8-12-29(13-9-26)32(25-37(45)46)40-38(47)30-14-17-34(33(24-30)39-35(43)22-28-10-15-31(48-2)16-11-28)41-18-20-42(21-19-41)36(44)23-27-6-4-3-5-7-27/h3-17,24,32H,18-23,25H2,1-2H3,(H,39,43)(H,40,47)(H,45,46)
InChIKeyLVAVCXZKUKLCSN-UHFFFAOYSA-N
MW648.76 g/mol
LogP5.02
Rot. Bonds12

About 3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid

3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 23741099) has the molecular formula C38H40N4O6 and a molecular weight of 648.76 g/mol. Its IUPAC name is 3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID23741099
Molecular FormulaC38H40N4O6
Molecular Weight648.76 g/mol
Exact Mass648.29
IUPAC Name3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCOc1ccc(CC(=O)Nc2cc(C(=O)NC(CC(=O)O)c3ccc(C)cc3)ccc2N2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C38H40N4O6/c1-26-8-12-29(13-9-26)32(25-37(45)46)40-38(47)30-14-17-34(33(24-30)39-35(43)22-28-10-15-31(48-2)16-11-28)41-18-20-42(21-19-41)36(44)23-27-6-4-3-5-7-27/h3-17,24,32H,18-23,25H2,1-2H3,(H,39,43)(H,40,47)(H,45,46)
InChIKeyLVAVCXZKUKLCSN-UHFFFAOYSA-N
XLogP5.02
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.76
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23934756
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878428
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23881237
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-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23849619
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23739271
3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23763349
3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23912976
3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoic acid
CID 3369154
3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 23963972
3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 23961988

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid (CID 23741099) is 3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid is COc1ccc(CC(=O)Nc2cc(C(=O)NC(CC(=O)O)c3ccc(C)cc3)ccc2N2CCN(C(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is LVAVCXZKUKLCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O6/c1-26-8-12-29(13-9-26)32(25-37(45)46)40-38(47)30-14-17-34(33(24-30)39-35(43)22-28-10-15-31(48-2)16-11-28)41-18-20-42(21-19-41)36(44)23-27-6-4-3-5-7-27/h3-17,24,32H,18-23,25H2,1-2H3,(H,39,43)(H,40,47)(H,45,46).
What are the key properties of 3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 648.76 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 23741099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).