methyl 2-hydroxy-4-methyl-2-[[(7S)-6-oxo-4a,5,7,11b-tetrahydrobenzo[d][1]benzazepin-7-yl]carbamoyl]pentanoate

C22H26N2O5 — CID 71073288

IUPACmethyl 2-hydroxy-4-methyl-2-[[(7S)-6-oxo-4a,5,7,11b-tetrahydrobenzo[d][1]benzazepin-7-yl]carbamoyl]pentanoate
SMILESCOC(=O)C(O)(CC(C)C)C(=O)N[C@@H]1C(=O)NC2C=CC=CC2c2ccccc21
InChIInChI=1S/C22H26N2O5/c1-13(2)12-22(28,21(27)29-3)20(26)24-18-16-10-5-4-8-14(16)15-9-6-7-11-17(15)23-19(18)25/h4-11,13,15,17-18,28H,12H2,1-3H3,(H,23,25)(H,24,26)/t15?,17?,18-,22?/m0/s1
InChIKeyWSLVXTZXUJFEER-JYVNYUMNSA-N
MW398.46 g/mol
LogP1.50
Rot. Bonds5

About methyl 2-hydroxy-4-methyl-2-[[(7S)-6-oxo-4a,5,7,11b-tetrahydrobenzo[d][1]benzazepin-7-yl]carbamoyl]pentanoate

methyl 2-hydroxy-4-methyl-2-[[(7S)-6-oxo-4a,5,7,11b-tetrahydrobenzo[d][1]benzazepin-7-yl]carbamoyl]pentanoate (PubChem CID 71073288) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 2-hydroxy-4-methyl-2-[[(7S)-6-oxo-4a,5,7,11b-tetrahydrobenzo[d][1]benzazepin-7-yl]carbamoyl]pentanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-methyl-2-[[(7S)-6-oxo-4a,5,7,11b-tetrahydrobenzo[d][1]benzazepin-7-yl]carbamoyl]pentanoate
PubChem CID71073288
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl 2-hydroxy-4-methyl-2-[[(7S)-6-oxo-4a,5,7,11b-tetrahydrobenzo[d][1]benzazepin-7-yl]carbamoyl]pentanoate
SMILESCOC(=O)C(O)(CC(C)C)C(=O)N[C@@H]1C(=O)NC2C=CC=CC2c2ccccc21
InChIInChI=1S/C22H26N2O5/c1-13(2)12-22(28,21(27)29-3)20(26)24-18-16-10-5-4-8-14(16)15-9-6-7-11-17(15)23-19(18)25/h4-11,13,15,17-18,28H,12H2,1-3H3,(H,23,25)(H,24,26)/t15?,17?,18-,22?/m0/s1
InChIKeyWSLVXTZXUJFEER-JYVNYUMNSA-N
XLogP1.50
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-methyl-2-[[(7S)-6-oxo-4a,5,7,11b-tetrahydrobenzo[d][1]benzazepin-7-yl]carbamoyl]pentanoate?
The IUPAC name of methyl 2-hydroxy-4-methyl-2-[[(7S)-6-oxo-4a,5,7,11b-tetrahydrobenzo[d][1]benzazepin-7-yl]carbamoyl]pentanoate (CID 71073288) is methyl 2-hydroxy-4-methyl-2-[[(7S)-6-oxo-4a,5,7,11b-tetrahydrobenzo[d][1]benzazepin-7-yl]carbamoyl]pentanoate.
What is the SMILES notation for methyl 2-hydroxy-4-methyl-2-[[(7S)-6-oxo-4a,5,7,11b-tetrahydrobenzo[d][1]benzazepin-7-yl]carbamoyl]pentanoate?
The canonical SMILES for methyl 2-hydroxy-4-methyl-2-[[(7S)-6-oxo-4a,5,7,11b-tetrahydrobenzo[d][1]benzazepin-7-yl]carbamoyl]pentanoate is COC(=O)C(O)(CC(C)C)C(=O)N[C@@H]1C(=O)NC2C=CC=CC2c2ccccc21.
What is the InChIKey of methyl 2-hydroxy-4-methyl-2-[[(7S)-6-oxo-4a,5,7,11b-tetrahydrobenzo[d][1]benzazepin-7-yl]carbamoyl]pentanoate?
The InChIKey is WSLVXTZXUJFEER-JYVNYUMNSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-13(2)12-22(28,21(27)29-3)20(26)24-18-16-10-5-4-8-14(16)15-9-6-7-11-17(15)23-19(18)25/h4-11,13,15,17-18,28H,12H2,1-3H3,(H,23,25)(H,24,26)/t15?,17?,18-,22?/m0/s1.
What are the key properties of methyl 2-hydroxy-4-methyl-2-[[(7S)-6-oxo-4a,5,7,11b-tetrahydrobenzo[d][1]benzazepin-7-yl]carbamoyl]pentanoate?
methyl 2-hydroxy-4-methyl-2-[[(7S)-6-oxo-4a,5,7,11b-tetrahydrobenzo[d][1]benzazepin-7-yl]carbamoyl]pentanoate has a molecular weight of 398.46 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-methyl-2-[[(7S)-6-oxo-4a,5,7,11b-tetrahydrobenzo[d][1]benzazepin-7-yl]carbamoyl]pentanoate is sourced from PubChem (CID 71073288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).