2-amino-2-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3-(3,4-dibromophenyl)propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C35H42Br2ClN7O3 — CID 69375854

IUPAC2-amino-2-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3-(3,4-dibromophenyl)propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCN(C)CCCn1c(C(N)(Cc2ccc(Br)c(Br)c2)C(=O)O)nc2cccc(Cl)c21.O=C1Nc2ccccc2CCN1C1CCNCC1
InChIInChI=1S/C21H23Br2ClN4O2.C14H19N3O/c1-27(2)9-4-10-28-18-16(24)5-3-6-17(18)26-19(28)21(25,20(29)30)12-13-7-8-14(22)15(23)11-13;18-14-16-13-4-2-1-3-11(13)7-10-17(14)12-5-8-15-9-6-12/h3,5-8,11H,4,9-10,12,25H2,1-2H3,(H,29,30);1-4,12,15H,5-10H2,(H,16,18)
InChIKeyWVESNCKPNHKWRJ-UHFFFAOYSA-N
MW804.03 g/mol
LogP6.48
Rot. Bonds9

About 2-amino-2-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3-(3,4-dibromophenyl)propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one

2-amino-2-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3-(3,4-dibromophenyl)propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 69375854) has the molecular formula C35H42Br2ClN7O3 and a molecular weight of 804.03 g/mol. Its IUPAC name is 2-amino-2-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3-(3,4-dibromophenyl)propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name2-amino-2-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3-(3,4-dibromophenyl)propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID69375854
Molecular FormulaC35H42Br2ClN7O3
Molecular Weight804.03 g/mol
Exact Mass801.14
IUPAC Name2-amino-2-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3-(3,4-dibromophenyl)propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCN(C)CCCn1c(C(N)(Cc2ccc(Br)c(Br)c2)C(=O)O)nc2cccc(Cl)c21.O=C1Nc2ccccc2CCN1C1CCNCC1
InChIInChI=1S/C21H23Br2ClN4O2.C14H19N3O/c1-27(2)9-4-10-28-18-16(24)5-3-6-17(18)26-19(28)21(25,20(29)30)12-13-7-8-14(22)15(23)11-13;18-14-16-13-4-2-1-3-11(13)7-10-17(14)12-5-8-15-9-6-12/h3,5-8,11H,4,9-10,12,25H2,1-2H3,(H,29,30);1-4,12,15H,5-10H2,(H,16,18)
InChIKeyWVESNCKPNHKWRJ-UHFFFAOYSA-N
XLogP6.48
TPSA128.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.03
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3-(3,4-dibromophenyl)propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 2-amino-2-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3-(3,4-dibromophenyl)propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 69375854) is 2-amino-2-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3-(3,4-dibromophenyl)propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 2-amino-2-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3-(3,4-dibromophenyl)propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 2-amino-2-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3-(3,4-dibromophenyl)propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one is CN(C)CCCn1c(C(N)(Cc2ccc(Br)c(Br)c2)C(=O)O)nc2cccc(Cl)c21.O=C1Nc2ccccc2CCN1C1CCNCC1.
What is the InChIKey of 2-amino-2-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3-(3,4-dibromophenyl)propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is WVESNCKPNHKWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2ClN4O2.C14H19N3O/c1-27(2)9-4-10-28-18-16(24)5-3-6-17(18)26-19(28)21(25,20(29)30)12-13-7-8-14(22)15(23)11-13;18-14-16-13-4-2-1-3-11(13)7-10-17(14)12-5-8-15-9-6-12/h3,5-8,11H,4,9-10,12,25H2,1-2H3,(H,29,30);1-4,12,15H,5-10H2,(H,16,18).
What are the key properties of 2-amino-2-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3-(3,4-dibromophenyl)propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
2-amino-2-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3-(3,4-dibromophenyl)propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 804.03 g/mol, XLogP of 6.48, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3-(3,4-dibromophenyl)propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 69375854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).