2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

C29H40N2O5 — CID 160897453

IUPAC2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESCC(C)(C)CCOCCN1Cc2cc(OCCCCc3ccccn3)ccc2C[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C29H40N2O5/c1-29(2,3)12-16-35-17-14-31-21-24-19-26(36-15-7-5-9-25-8-4-6-13-30-25)11-10-22(24)18-23(28(31)34)20-27(32)33/h4,6,8,10-11,13,19,23H,5,7,9,12,14-18,20-21H2,1-3H3,(H,32,33)/t23-/m0/s1
InChIKeyYHDBEUYPFLYETA-QHCPKHFHSA-N
MW496.65 g/mol
LogP4.91
Rot. Bonds13

About 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 160897453) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
PubChem CID160897453
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC Name2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILESCC(C)(C)CCOCCN1Cc2cc(OCCCCc3ccccn3)ccc2C[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C29H40N2O5/c1-29(2,3)12-16-35-17-14-31-21-24-19-26(36-15-7-5-9-25-8-4-6-13-30-25)11-10-22(24)18-23(28(31)34)20-27(32)33/h4,6,8,10-11,13,19,23H,5,7,9,12,14-18,20-21H2,1-3H3,(H,32,33)/t23-/m0/s1
InChIKeyYHDBEUYPFLYETA-QHCPKHFHSA-N
XLogP4.91
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 160897453) is 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is CC(C)(C)CCOCCN1Cc2cc(OCCCCc3ccccn3)ccc2C[C@@H](CC(=O)O)C1=O.
What is the InChIKey of 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The InChIKey is YHDBEUYPFLYETA-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-29(2,3)12-16-35-17-14-31-21-24-19-26(36-15-7-5-9-25-8-4-6-13-30-25)11-10-22(24)18-23(28(31)34)20-27(32)33/h4,6,8,10-11,13,19,23H,5,7,9,12,14-18,20-21H2,1-3H3,(H,32,33)/t23-/m0/s1.
What are the key properties of 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 496.65 g/mol, XLogP of 4.91, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 160897453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).