(2S,3R)-N'-[5-(3-benzoylphenyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclobutylmethyl)-2-propylbutanediamide

C39H39N3O4 — CID 69091945

IUPAC(2S,3R)-N'-[5-(3-benzoylphenyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclobutylmethyl)-2-propylbutanediamide
SMILESCCC[C@H](C(N)=O)[C@@H](CC1CCC1)C(=O)NC1C(=O)N(c2cccc(C(=O)c3ccccc3)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C39H39N3O4/c1-2-12-32(37(40)44)33(23-25-13-10-14-25)38(45)41-35-31-21-7-6-19-29(31)30-20-8-9-22-34(30)42(39(35)46)28-18-11-17-27(24-28)36(43)26-15-4-3-5-16-26/h3-9,11,15-22,24-25,32-33,35H,2,10,12-14,23H2,1H3,(H2,40,44)(H,41,45)/t32-,33+,35?/m0/s1
InChIKeyKNNLLRKQVSRSOL-KTQZDYDHSA-N
MW613.76 g/mol
LogP7.13
Rot. Bonds11

About (2S,3R)-N'-[5-(3-benzoylphenyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclobutylmethyl)-2-propylbutanediamide

(2S,3R)-N'-[5-(3-benzoylphenyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclobutylmethyl)-2-propylbutanediamide (PubChem CID 69091945) has the molecular formula C39H39N3O4 and a molecular weight of 613.76 g/mol. Its IUPAC name is (2S,3R)-N'-[5-(3-benzoylphenyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclobutylmethyl)-2-propylbutanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[5-(3-benzoylphenyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclobutylmethyl)-2-propylbutanediamide
PubChem CID69091945
Molecular FormulaC39H39N3O4
Molecular Weight613.76 g/mol
Exact Mass613.29
IUPAC Name(2S,3R)-N'-[5-(3-benzoylphenyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclobutylmethyl)-2-propylbutanediamide
SMILESCCC[C@H](C(N)=O)[C@@H](CC1CCC1)C(=O)NC1C(=O)N(c2cccc(C(=O)c3ccccc3)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C39H39N3O4/c1-2-12-32(37(40)44)33(23-25-13-10-14-25)38(45)41-35-31-21-7-6-19-29(31)30-20-8-9-22-34(30)42(39(35)46)28-18-11-17-27(24-28)36(43)26-15-4-3-5-16-26/h3-9,11,15-22,24-25,32-33,35H,2,10,12-14,23H2,1H3,(H2,40,44)(H,41,45)/t32-,33+,35?/m0/s1
InChIKeyKNNLLRKQVSRSOL-KTQZDYDHSA-N
XLogP7.13
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-[5-(3-benzoylphenyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclobutylmethyl)-2-propylbutanediamide?
The IUPAC name of (2S,3R)-N'-[5-(3-benzoylphenyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclobutylmethyl)-2-propylbutanediamide (CID 69091945) is (2S,3R)-N'-[5-(3-benzoylphenyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclobutylmethyl)-2-propylbutanediamide.
What is the SMILES notation for (2S,3R)-N'-[5-(3-benzoylphenyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclobutylmethyl)-2-propylbutanediamide?
The canonical SMILES for (2S,3R)-N'-[5-(3-benzoylphenyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclobutylmethyl)-2-propylbutanediamide is CCC[C@H](C(N)=O)[C@@H](CC1CCC1)C(=O)NC1C(=O)N(c2cccc(C(=O)c3ccccc3)c2)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,3R)-N'-[5-(3-benzoylphenyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclobutylmethyl)-2-propylbutanediamide?
The InChIKey is KNNLLRKQVSRSOL-KTQZDYDHSA-N. The full InChI is InChI=1S/C39H39N3O4/c1-2-12-32(37(40)44)33(23-25-13-10-14-25)38(45)41-35-31-21-7-6-19-29(31)30-20-8-9-22-34(30)42(39(35)46)28-18-11-17-27(24-28)36(43)26-15-4-3-5-16-26/h3-9,11,15-22,24-25,32-33,35H,2,10,12-14,23H2,1H3,(H2,40,44)(H,41,45)/t32-,33+,35?/m0/s1.
What are the key properties of (2S,3R)-N'-[5-(3-benzoylphenyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclobutylmethyl)-2-propylbutanediamide?
(2S,3R)-N'-[5-(3-benzoylphenyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclobutylmethyl)-2-propylbutanediamide has a molecular weight of 613.76 g/mol, XLogP of 7.13, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-[5-(3-benzoylphenyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclobutylmethyl)-2-propylbutanediamide is sourced from PubChem (CID 69091945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).