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

C26H39N3O4 — CID 57306873

IUPAC2-[(4R)-2-(3-methylbutyl)-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESCC(C)CCN1Cc2ccc(C(=O)N(C)CCC3CCNCC3)cc2C[C@H](CC(=O)O)C1=O
InChIInChI=1S/C26H39N3O4/c1-18(2)8-13-29-17-21-5-4-20(14-22(21)15-23(26(29)33)16-24(30)31)25(32)28(3)12-9-19-6-10-27-11-7-19/h4-5,14,18-19,23,27H,6-13,15-17H2,1-3H3,(H,30,31)/t23-/m1/s1
InChIKeyNMCRMSDRKRSKLI-HSZRJFAPSA-N
MW457.62 g/mol
LogP3.17
Rot. Bonds9

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

2-[(4R)-2-(3-methylbutyl)-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 57306873) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[(4R)-2-(3-methylbutyl)-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-2-(3-methylbutyl)-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
PubChem CID57306873
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Name2-[(4R)-2-(3-methylbutyl)-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESCC(C)CCN1Cc2ccc(C(=O)N(C)CCC3CCNCC3)cc2C[C@H](CC(=O)O)C1=O
InChIInChI=1S/C26H39N3O4/c1-18(2)8-13-29-17-21-5-4-20(14-22(21)15-23(26(29)33)16-24(30)31)25(32)28(3)12-9-19-6-10-27-11-7-19/h4-5,14,18-19,23,27H,6-13,15-17H2,1-3H3,(H,30,31)/t23-/m1/s1
InChIKeyNMCRMSDRKRSKLI-HSZRJFAPSA-N
XLogP3.17
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2-(3-methylbutyl)-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[(4R)-2-(3-methylbutyl)-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 57306873) is 2-[(4R)-2-(3-methylbutyl)-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-2-(3-methylbutyl)-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[(4R)-2-(3-methylbutyl)-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is CC(C)CCN1Cc2ccc(C(=O)N(C)CCC3CCNCC3)cc2C[C@H](CC(=O)O)C1=O.
What is the InChIKey of 2-[(4R)-2-(3-methylbutyl)-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The InChIKey is NMCRMSDRKRSKLI-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-18(2)8-13-29-17-21-5-4-20(14-22(21)15-23(26(29)33)16-24(30)31)25(32)28(3)12-9-19-6-10-27-11-7-19/h4-5,14,18-19,23,27H,6-13,15-17H2,1-3H3,(H,30,31)/t23-/m1/s1.
What are the key properties of 2-[(4R)-2-(3-methylbutyl)-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
2-[(4R)-2-(3-methylbutyl)-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 457.62 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2-(3-methylbutyl)-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 57306873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).