(2R)-2-amino-4-(4-amino-3,5-dibromophenyl)-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid

C26H28Br2F3N5O5 — CID 70106359

IUPAC(2R)-2-amino-4-(4-amino-3,5-dibromophenyl)-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid
SMILESNc1c(Br)cc(C(=O)C[C@@H](N)C(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27Br2N5O3.C2HF3O2/c25-17-11-15(12-18(26)22(17)28)21(32)13-19(27)23(33)30-8-6-16(7-9-30)31-10-5-14-3-1-2-4-20(14)29-24(31)34;3-2(4,5)1(6)7/h1-4,11-12,16,19H,5-10,13,27-28H2,(H,29,34);(H,6,7)/t19-;/m1./s1
InChIKeyHZFOOKFKFFOBRU-FSRHSHDFSA-N
MW707.34 g/mol
LogP4.41
Rot. Bonds5

About (2R)-2-amino-4-(4-amino-3,5-dibromophenyl)-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid

(2R)-2-amino-4-(4-amino-3,5-dibromophenyl)-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 70106359) has the molecular formula C26H28Br2F3N5O5 and a molecular weight of 707.34 g/mol. Its IUPAC name is (2R)-2-amino-4-(4-amino-3,5-dibromophenyl)-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-(4-amino-3,5-dibromophenyl)-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid
PubChem CID70106359
Molecular FormulaC26H28Br2F3N5O5
Molecular Weight707.34 g/mol
Exact Mass705.04
IUPAC Name(2R)-2-amino-4-(4-amino-3,5-dibromophenyl)-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid
SMILESNc1c(Br)cc(C(=O)C[C@@H](N)C(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27Br2N5O3.C2HF3O2/c25-17-11-15(12-18(26)22(17)28)21(32)13-19(27)23(33)30-8-6-16(7-9-30)31-10-5-14-3-1-2-4-20(14)29-24(31)34;3-2(4,5)1(6)7/h1-4,11-12,16,19H,5-10,13,27-28H2,(H,29,34);(H,6,7)/t19-;/m1./s1
InChIKeyHZFOOKFKFFOBRU-FSRHSHDFSA-N
XLogP4.41
TPSA159.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.34
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-4-(4-amino-3,5-dibromophenyl)-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate
CID 20871649
(1-methylpiperidin-4-yl) N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate
CID 10190542
N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide
CID 10284075
N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-(4-hydroxyphenoxy)acetamide
CID 20871682
N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 20871673
N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetamide
CID 20871668
N-[(2S)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-N-(1H-indol-2-yl)formamide
CID 87998621
N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-4-(4-benzylpiperazin-1-yl)benzamide
CID 22317104
N-[4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide
CID 22317073
N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]acetamide
CID 20871669
3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
CID 91308365
3-[1-[1-(4-amino-3,5-dibromobenzoyl)azetidin-3-yl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 21109789

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-(4-amino-3,5-dibromophenyl)-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-amino-4-(4-amino-3,5-dibromophenyl)-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid (CID 70106359) is (2R)-2-amino-4-(4-amino-3,5-dibromophenyl)-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-amino-4-(4-amino-3,5-dibromophenyl)-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-amino-4-(4-amino-3,5-dibromophenyl)-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid is Nc1c(Br)cc(C(=O)C[C@@H](N)C(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)cc1Br.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-amino-4-(4-amino-3,5-dibromophenyl)-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is HZFOOKFKFFOBRU-FSRHSHDFSA-N. The full InChI is InChI=1S/C24H27Br2N5O3.C2HF3O2/c25-17-11-15(12-18(26)22(17)28)21(32)13-19(27)23(33)30-8-6-16(7-9-30)31-10-5-14-3-1-2-4-20(14)29-24(31)34;3-2(4,5)1(6)7/h1-4,11-12,16,19H,5-10,13,27-28H2,(H,29,34);(H,6,7)/t19-;/m1./s1.
What are the key properties of (2R)-2-amino-4-(4-amino-3,5-dibromophenyl)-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid?
(2R)-2-amino-4-(4-amino-3,5-dibromophenyl)-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 707.34 g/mol, XLogP of 4.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-(4-amino-3,5-dibromophenyl)-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70106359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).