3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid

C32H30FN5O5 — CID 23819070

IUPAC3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESN#Cc1ccc(C(=O)Nc2cc(C(=O)NC(CC(=O)O)c3ccc(F)cc3)ccc2N2CCN(C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C32H30FN5O5/c33-25-10-7-21(8-11-25)26(18-29(39)40)35-31(42)24-9-12-28(37-13-15-38(16-14-37)32(43)23-5-6-23)27(17-24)36-30(41)22-3-1-20(19-34)2-4-22/h1-4,7-12,17,23,26H,5-6,13-16,18H2,(H,35,42)(H,36,41)(H,39,40)
InChIKeyARCKRRZPNRDDIW-UHFFFAOYSA-N
MW583.62 g/mol
LogP3.95
Rot. Bonds9

About 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid

3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23819070) has the molecular formula C32H30FN5O5 and a molecular weight of 583.62 g/mol. Its IUPAC name is 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23819070
Molecular FormulaC32H30FN5O5
Molecular Weight583.62 g/mol
Exact Mass583.22
IUPAC Name3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESN#Cc1ccc(C(=O)Nc2cc(C(=O)NC(CC(=O)O)c3ccc(F)cc3)ccc2N2CCN(C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C32H30FN5O5/c33-25-10-7-21(8-11-25)26(18-29(39)40)35-31(42)24-9-12-28(37-13-15-38(16-14-37)32(43)23-5-6-23)27(17-24)36-30(41)22-3-1-20(19-34)2-4-22/h1-4,7-12,17,23,26H,5-6,13-16,18H2,(H,35,42)(H,36,41)(H,39,40)
InChIKeyARCKRRZPNRDDIW-UHFFFAOYSA-N
XLogP3.95
TPSA142.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.62
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23991104
3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23881833
3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23767409
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-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878525
3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 23738485
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878428
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-4-fluorobenzamide
CID 23768913
3-[[3-(cyclohexanecarbonylamino)-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23993375
3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23988049
3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 23733968
4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23967350

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23819070) is 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid is N#Cc1ccc(C(=O)Nc2cc(C(=O)NC(CC(=O)O)c3ccc(F)cc3)ccc2N2CCN(C(=O)C3CC3)CC2)cc1.
What is the InChIKey of 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is ARCKRRZPNRDDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O5/c33-25-10-7-21(8-11-25)26(18-29(39)40)35-31(42)24-9-12-28(37-13-15-38(16-14-37)32(43)23-5-6-23)27(17-24)36-30(41)22-3-1-20(19-34)2-4-22/h1-4,7-12,17,23,26H,5-6,13-16,18H2,(H,35,42)(H,36,41)(H,39,40).
What are the key properties of 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 583.62 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23819070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).