2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid

C34H39ClN4O6 — CID 25174278

IUPAC2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C34H39ClN4O6/c1-34(2,3)45-33(44)37-28(31(41)36-27-15-14-25(35)22-26(27)32(42)43)16-17-29(40)38-18-20-39(21-19-38)30(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,22,28,30H,16-21H2,1-3H3,(H,36,41)(H,37,44)(H,42,43)
InChIKeyMSWJRDQGDFLDQS-UHFFFAOYSA-N
MW635.16 g/mol
LogP5.58
Rot. Bonds10

About 2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid

2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid (PubChem CID 25174278) has the molecular formula C34H39ClN4O6 and a molecular weight of 635.16 g/mol. Its IUPAC name is 2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid
PubChem CID25174278
Molecular FormulaC34H39ClN4O6
Molecular Weight635.16 g/mol
Exact Mass634.26
IUPAC Name2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C34H39ClN4O6/c1-34(2,3)45-33(44)37-28(31(41)36-27-15-14-25(35)22-26(27)32(42)43)16-17-29(40)38-18-20-39(21-19-38)30(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,22,28,30H,16-21H2,1-3H3,(H,36,41)(H,37,44)(H,42,43)
InChIKeyMSWJRDQGDFLDQS-UHFFFAOYSA-N
XLogP5.58
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.16
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate
CID 53465608
tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate
CID 139414140
methyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate
CID 51040804
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid
CID 175203285
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123748568
1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea
CID 42696639
2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid
CID 67163554
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate
CID 86717224
5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid
CID 23444449
5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 6736409
(2R)-5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487579

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid (CID 25174278) is 2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid is CC(C)(C)OC(=O)NC(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid?
The InChIKey is MSWJRDQGDFLDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN4O6/c1-34(2,3)45-33(44)37-28(31(41)36-27-15-14-25(35)22-26(27)32(42)43)16-17-29(40)38-18-20-39(21-19-38)30(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,22,28,30H,16-21H2,1-3H3,(H,36,41)(H,37,44)(H,42,43).
What are the key properties of 2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid?
2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid has a molecular weight of 635.16 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid is sourced from PubChem (CID 25174278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).