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

C33H35FN4O7 — CID 23881833

IUPAC3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCOc1ccc(C(=O)Nc2cc(C(=O)NC(CC(=O)O)c3ccc(F)cc3)ccc2N2CCN(C(=O)C3CC3)CC2)cc1OC
InChIInChI=1S/C33H35FN4O7/c1-44-28-12-8-23(18-29(28)45-2)32(42)36-26-17-22(31(41)35-25(19-30(39)40)20-5-9-24(34)10-6-20)7-11-27(26)37-13-15-38(16-14-37)33(43)21-3-4-21/h5-12,17-18,21,25H,3-4,13-16,19H2,1-2H3,(H,35,41)(H,36,42)(H,39,40)
InChIKeySFYXTBBJJQWMFQ-UHFFFAOYSA-N
MW618.66 g/mol
LogP4.10
Rot. Bonds11

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

3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23881833) has the molecular formula C33H35FN4O7 and a molecular weight of 618.66 g/mol. Its IUPAC name is 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23881833
Molecular FormulaC33H35FN4O7
Molecular Weight618.66 g/mol
Exact Mass618.25
IUPAC Name3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCOc1ccc(C(=O)Nc2cc(C(=O)NC(CC(=O)O)c3ccc(F)cc3)ccc2N2CCN(C(=O)C3CC3)CC2)cc1OC
InChIInChI=1S/C33H35FN4O7/c1-44-28-12-8-23(18-29(28)45-2)32(42)36-26-17-22(31(41)35-25(19-30(39)40)20-5-9-24(34)10-6-20)7-11-27(26)37-13-15-38(16-14-37)33(43)21-3-4-21/h5-12,17-18,21,25H,3-4,13-16,19H2,1-2H3,(H,35,41)(H,36,42)(H,39,40)
InChIKeySFYXTBBJJQWMFQ-UHFFFAOYSA-N
XLogP4.10
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.66
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23819070
3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23767409
3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23940807
3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 23738485
N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide
CID 23907873
3-[[3-(cyclohexanecarbonylamino)-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23993375
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878428
3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878525
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23881237
3-[[3-[(3-chlorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23797173
N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23763411

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23881833) is 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid is COc1ccc(C(=O)Nc2cc(C(=O)NC(CC(=O)O)c3ccc(F)cc3)ccc2N2CCN(C(=O)C3CC3)CC2)cc1OC.
What is the InChIKey of 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is SFYXTBBJJQWMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O7/c1-44-28-12-8-23(18-29(28)45-2)32(42)36-26-17-22(31(41)35-25(19-30(39)40)20-5-9-24(34)10-6-20)7-11-27(26)37-13-15-38(16-14-37)33(43)21-3-4-21/h5-12,17-18,21,25H,3-4,13-16,19H2,1-2H3,(H,35,41)(H,36,42)(H,39,40).
What are the key properties of 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 618.66 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23881833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).