2-[8-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C28H36N4O4 — CID 22451718

IUPAC2-[8-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN(CCC1CCNCC1)C(=O)c1ccc2c(c1)NC(CC(=O)O)C(=O)N(CCc1ccccc1)C2
InChIInChI=1S/C28H36N4O4/c1-31(15-11-21-9-13-29-14-10-21)27(35)22-7-8-23-19-32(16-12-20-5-3-2-4-6-20)28(36)25(18-26(33)34)30-24(23)17-22/h2-8,17,21,25,29-30H,9-16,18-19H2,1H3,(H,33,34)
InChIKeyBIIVGTIHIPJAHG-UHFFFAOYSA-N
MW492.62 g/mol
LogP2.99
Rot. Bonds9

About 2-[8-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[8-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 22451718) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[8-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID22451718
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name2-[8-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN(CCC1CCNCC1)C(=O)c1ccc2c(c1)NC(CC(=O)O)C(=O)N(CCc1ccccc1)C2
InChIInChI=1S/C28H36N4O4/c1-31(15-11-21-9-13-29-14-10-21)27(35)22-7-8-23-19-32(16-12-20-5-3-2-4-6-20)28(36)25(18-26(33)34)30-24(23)17-22/h2-8,17,21,25,29-30H,9-16,18-19H2,1H3,(H,33,34)
InChIKeyBIIVGTIHIPJAHG-UHFFFAOYSA-N
XLogP2.99
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[8-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 22451718) is 2-[8-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[8-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[8-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)NC(CC(=O)O)C(=O)N(CCc1ccccc1)C2.
What is the InChIKey of 2-[8-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is BIIVGTIHIPJAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-31(15-11-21-9-13-29-14-10-21)27(35)22-7-8-23-19-32(16-12-20-5-3-2-4-6-20)28(36)25(18-26(33)34)30-24(23)17-22/h2-8,17,21,25,29-30H,9-16,18-19H2,1H3,(H,33,34).
What are the key properties of 2-[8-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[8-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 492.62 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 22451718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).