4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]amino]benzoic acid;hydrochloride

C23H26ClF3N4O4 — CID 44571899

IUPAC4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]amino]benzoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCCN(C(=O)Nc2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H25F3N4O4.ClH/c24-18-13-20(26)19(25)11-15(18)10-16(27)12-21(31)29-6-1-7-30(9-8-29)23(34)28-17-4-2-14(3-5-17)22(32)33;/h2-5,11,13,16H,1,6-10,12,27H2,(H,28,34)(H,32,33);1H/t16-;/m1./s1
InChIKeyCVGITWBEPISOPT-PKLMIRHRSA-N
MW514.93 g/mol
LogP3.25
Rot. Bonds6

About 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]amino]benzoic acid;hydrochloride

4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]amino]benzoic acid;hydrochloride (PubChem CID 44571899) has the molecular formula C23H26ClF3N4O4 and a molecular weight of 514.93 g/mol. Its IUPAC name is 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]amino]benzoic acid;hydrochloride
PubChem CID44571899
Molecular FormulaC23H26ClF3N4O4
Molecular Weight514.93 g/mol
Exact Mass514.16
IUPAC Name4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]amino]benzoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCCN(C(=O)Nc2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H25F3N4O4.ClH/c24-18-13-20(26)19(25)11-15(18)10-16(27)12-21(31)29-6-1-7-30(9-8-29)23(34)28-17-4-2-14(3-5-17)22(32)33;/h2-5,11,13,16H,1,6-10,12,27H2,(H,28,34)(H,32,33);1H/t16-;/m1./s1
InChIKeyCVGITWBEPISOPT-PKLMIRHRSA-N
XLogP3.25
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.93
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]amino]benzoic acid;hydrochloride?
The IUPAC name of 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]amino]benzoic acid;hydrochloride (CID 44571899) is 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]amino]benzoic acid;hydrochloride is Cl.N[C@@H](CC(=O)N1CCCN(C(=O)Nc2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]amino]benzoic acid;hydrochloride?
The InChIKey is CVGITWBEPISOPT-PKLMIRHRSA-N. The full InChI is InChI=1S/C23H25F3N4O4.ClH/c24-18-13-20(26)19(25)11-15(18)10-16(27)12-21(31)29-6-1-7-30(9-8-29)23(34)28-17-4-2-14(3-5-17)22(32)33;/h2-5,11,13,16H,1,6-10,12,27H2,(H,28,34)(H,32,33);1H/t16-;/m1./s1.
What are the key properties of 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]amino]benzoic acid;hydrochloride?
4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]amino]benzoic acid;hydrochloride has a molecular weight of 514.93 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 44571899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).