2-[[2-[2-[(3S,5S)-4-benzhydryl-3,5-dimethylpiperazin-1-yl]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid

C30H32ClN3O5 — CID 91314528

IUPAC2-[[2-[2-[(3S,5S)-4-benzhydryl-3,5-dimethylpiperazin-1-yl]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid
SMILESC[C@H]1CN(C(=O)COCC(=O)Nc2ccc(Cl)cc2C(=O)O)C[C@H](C)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32ClN3O5/c1-20-16-33(28(36)19-39-18-27(35)32-26-14-13-24(31)15-25(26)30(37)38)17-21(2)34(20)29(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-15,20-21,29H,16-19H2,1-2H3,(H,32,35)(H,37,38)/t20-,21-/m0/s1
InChIKeyHPOIKASGVACPCO-SFTDATJTSA-N
MW550.06 g/mol
LogP4.70
Rot. Bonds9

About 2-[[2-[2-[(3S,5S)-4-benzhydryl-3,5-dimethylpiperazin-1-yl]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid

2-[[2-[2-[(3S,5S)-4-benzhydryl-3,5-dimethylpiperazin-1-yl]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid (PubChem CID 91314528) has the molecular formula C30H32ClN3O5 and a molecular weight of 550.06 g/mol. Its IUPAC name is 2-[[2-[2-[(3S,5S)-4-benzhydryl-3,5-dimethylpiperazin-1-yl]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(3S,5S)-4-benzhydryl-3,5-dimethylpiperazin-1-yl]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid
PubChem CID91314528
Molecular FormulaC30H32ClN3O5
Molecular Weight550.06 g/mol
Exact Mass549.20
IUPAC Name2-[[2-[2-[(3S,5S)-4-benzhydryl-3,5-dimethylpiperazin-1-yl]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid
SMILESC[C@H]1CN(C(=O)COCC(=O)Nc2ccc(Cl)cc2C(=O)O)C[C@H](C)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32ClN3O5/c1-20-16-33(28(36)19-39-18-27(35)32-26-14-13-24(31)15-25(26)30(37)38)17-21(2)34(20)29(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-15,20-21,29H,16-19H2,1-2H3,(H,32,35)(H,37,38)/t20-,21-/m0/s1
InChIKeyHPOIKASGVACPCO-SFTDATJTSA-N
XLogP4.70
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid
CID 25174278
methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate
CID 67166165
methyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate
CID 51040804
2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 51039954
2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid
CID 67165287
methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate
CID 51039720
N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 97023349
5-chloro-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoic acid
CID 2233863
5-chloro-2-[[2-(3-phenylphenoxy)acetyl]amino]benzoic acid
CID 66680457
2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid
CID 67163554
CID 66877598
CID 66877598
5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid
CID 23444449

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(3S,5S)-4-benzhydryl-3,5-dimethylpiperazin-1-yl]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[[2-[2-[(3S,5S)-4-benzhydryl-3,5-dimethylpiperazin-1-yl]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid (CID 91314528) is 2-[[2-[2-[(3S,5S)-4-benzhydryl-3,5-dimethylpiperazin-1-yl]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[[2-[2-[(3S,5S)-4-benzhydryl-3,5-dimethylpiperazin-1-yl]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[[2-[2-[(3S,5S)-4-benzhydryl-3,5-dimethylpiperazin-1-yl]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid is C[C@H]1CN(C(=O)COCC(=O)Nc2ccc(Cl)cc2C(=O)O)C[C@H](C)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[2-[2-[(3S,5S)-4-benzhydryl-3,5-dimethylpiperazin-1-yl]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid?
The InChIKey is HPOIKASGVACPCO-SFTDATJTSA-N. The full InChI is InChI=1S/C30H32ClN3O5/c1-20-16-33(28(36)19-39-18-27(35)32-26-14-13-24(31)15-25(26)30(37)38)17-21(2)34(20)29(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-15,20-21,29H,16-19H2,1-2H3,(H,32,35)(H,37,38)/t20-,21-/m0/s1.
What are the key properties of 2-[[2-[2-[(3S,5S)-4-benzhydryl-3,5-dimethylpiperazin-1-yl]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid?
2-[[2-[2-[(3S,5S)-4-benzhydryl-3,5-dimethylpiperazin-1-yl]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid has a molecular weight of 550.06 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(3S,5S)-4-benzhydryl-3,5-dimethylpiperazin-1-yl]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid is sourced from PubChem (CID 91314528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).