4-(4-methoxyphenyl)-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide

C29H31N3O4 — CID 22984392

IUPAC4-(4-methoxyphenyl)-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
SMILESCOc1ccc(CCCC(=O)N[C@@H](C)C(=O)NN2C(=O)C(C)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C29H31N3O4/c1-19-23-10-4-5-11-24(23)25-12-6-7-13-26(25)32(29(19)35)31-28(34)20(2)30-27(33)14-8-9-21-15-17-22(36-3)18-16-21/h4-7,10-13,15-20H,8-9,14H2,1-3H3,(H,30,33)(H,31,34)/t19?,20-/m0/s1
InChIKeyCDYMRZGBPCEZMF-ANYOKISRSA-N
MW485.58 g/mol
LogP4.37
Rot. Bonds8

About 4-(4-methoxyphenyl)-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide

4-(4-methoxyphenyl)-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide (PubChem CID 22984392) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
PubChem CID22984392
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name4-(4-methoxyphenyl)-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
SMILESCOc1ccc(CCCC(=O)N[C@@H](C)C(=O)NN2C(=O)C(C)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C29H31N3O4/c1-19-23-10-4-5-11-24(23)25-12-6-7-13-26(25)32(29(19)35)31-28(34)20(2)30-27(33)14-8-9-21-15-17-22(36-3)18-16-21/h4-7,10-13,15-20H,8-9,14H2,1-3H3,(H,30,33)(H,31,34)/t19?,20-/m0/s1
InChIKeyCDYMRZGBPCEZMF-ANYOKISRSA-N
XLogP4.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4-(4-methoxyphenyl)-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide (CID 22984392) is 4-(4-methoxyphenyl)-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4-(4-methoxyphenyl)-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide is COc1ccc(CCCC(=O)N[C@@H](C)C(=O)NN2C(=O)C(C)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
The InChIKey is CDYMRZGBPCEZMF-ANYOKISRSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-19-23-10-4-5-11-24(23)25-12-6-7-13-26(25)32(29(19)35)31-28(34)20(2)30-27(33)14-8-9-21-15-17-22(36-3)18-16-21/h4-7,10-13,15-20H,8-9,14H2,1-3H3,(H,30,33)(H,31,34)/t19?,20-/m0/s1.
What are the key properties of 4-(4-methoxyphenyl)-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
4-(4-methoxyphenyl)-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide has a molecular weight of 485.58 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 22984392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).