2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C27H41N5O4 — CID 19591958

IUPAC2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C(=O)N(CCC3CCNCC3)CCC3CCNCC3)ccc2NC(CC(=O)O)C1=O
InChIInChI=1S/C27H41N5O4/c1-31-18-22-16-21(2-3-23(22)30-24(27(31)36)17-25(33)34)26(35)32(14-8-19-4-10-28-11-5-19)15-9-20-6-12-29-13-7-20/h2-3,16,19-20,24,28-30H,4-15,17-18H2,1H3,(H,33,34)
InChIKeyXILBFHJLMBKZRZ-UHFFFAOYSA-N
MW499.66 g/mol
LogP2.14
Rot. Bonds9

About 2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 19591958) has the molecular formula C27H41N5O4 and a molecular weight of 499.66 g/mol. Its IUPAC name is 2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID19591958
Molecular FormulaC27H41N5O4
Molecular Weight499.66 g/mol
Exact Mass499.32
IUPAC Name2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C(=O)N(CCC3CCNCC3)CCC3CCNCC3)ccc2NC(CC(=O)O)C1=O
InChIInChI=1S/C27H41N5O4/c1-31-18-22-16-21(2-3-23(22)30-24(27(31)36)17-25(33)34)26(35)32(14-8-19-4-10-28-11-5-19)15-9-20-6-12-29-13-7-20/h2-3,16,19-20,24,28-30H,4-15,17-18H2,1H3,(H,33,34)
InChIKeyXILBFHJLMBKZRZ-UHFFFAOYSA-N
XLogP2.14
TPSA114.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic 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

Lotrafiban
CID 80274
(2S)-2-[[4-[[(2R)-2-acetamido-6-aminohexanoyl]amino]benzoyl]amino]butanedioic acid
CID 44385267
2-[4-methyl-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 9823909
[7-(4-Carbamimidoyl-phenylcarbamoyl)-3-oxo-4-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl]-acetic acid
CID 10458074
[7-(3-Carbamimidoyl-phenylcarbamoyl)-3-oxo-4-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl]-acetic acid
CID 10648597
R-Lotrafiban
CID 10693833
(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid
CID 10809409
2-[3-oxo-4-(2-phenylethyl)-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 15488825
{8-[Methyl-(2-piperidin-4-yl-ethyl)-carbamoyl]-3-oxo-4-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
CID 22451718
[3-Oxo-4-phenethyl-8-(2-piperidin-4-yl-ethylcarbamoyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl]-acetic acid
CID 22451902
{7-[Methyl-(3-piperidin-4-yl-propyl)-carbamoyl]-3-oxo-4-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
CID 44363126
Nle-D-I-based peptidomimetic ligand, 6
CID 23647417

Frequently Asked Questions

What is the IUPAC name of 2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 19591958) is 2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is CN1Cc2cc(C(=O)N(CCC3CCNCC3)CCC3CCNCC3)ccc2NC(CC(=O)O)C1=O.
What is the InChIKey of 2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is XILBFHJLMBKZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O4/c1-31-18-22-16-21(2-3-23(22)30-24(27(31)36)17-25(33)34)26(35)32(14-8-19-4-10-28-11-5-19)15-9-20-6-12-29-13-7-20/h2-3,16,19-20,24,28-30H,4-15,17-18H2,1H3,(H,33,34).
What are the key properties of 2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 499.66 g/mol, XLogP of 2.14, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 19591958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).