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

C28H35N3O3 — CID 91025376

IUPACN-cyclohexyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
SMILESCCCC(=O)N(C1CCCCC1)[C@@H](C)C(=O)NN1C(=O)C(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H35N3O3/c1-4-12-26(32)30(21-13-6-5-7-14-21)20(3)27(33)29-31-25-18-11-10-17-24(25)23-16-9-8-15-22(23)19(2)28(31)34/h8-11,15-21H,4-7,12-14H2,1-3H3,(H,29,33)/t19?,20-/m0/s1
InChIKeyXJUVCFPZDFRKNO-ANYOKISRSA-N
MW461.61 g/mol
LogP5.18
Rot. Bonds6

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

N-cyclohexyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide (PubChem CID 91025376) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-cyclohexyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
PubChem CID91025376
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC NameN-cyclohexyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
SMILESCCCC(=O)N(C1CCCCC1)[C@@H](C)C(=O)NN1C(=O)C(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H35N3O3/c1-4-12-26(32)30(21-13-6-5-7-14-21)20(3)27(33)29-31-25-18-11-10-17-24(25)23-16-9-8-15-22(23)19(2)28(31)34/h8-11,15-21H,4-7,12-14H2,1-3H3,(H,29,33)/t19?,20-/m0/s1
InChIKeyXJUVCFPZDFRKNO-ANYOKISRSA-N
XLogP5.18
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-cyclohexyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide (CID 91025376) is N-cyclohexyl-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 N-cyclohexyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-cyclohexyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide is CCCC(=O)N(C1CCCCC1)[C@@H](C)C(=O)NN1C(=O)C(C)c2ccccc2-c2ccccc21.
What is the InChIKey of N-cyclohexyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
The InChIKey is XJUVCFPZDFRKNO-ANYOKISRSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-4-12-26(32)30(21-13-6-5-7-14-21)20(3)27(33)29-31-25-18-11-10-17-24(25)23-16-9-8-15-22(23)19(2)28(31)34/h8-11,15-21H,4-7,12-14H2,1-3H3,(H,29,33)/t19?,20-/m0/s1.
What are the key properties of N-cyclohexyl-N-[(2S)-1-[(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
N-cyclohexyl-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 461.61 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-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 91025376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).