2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

C34H32ClN3O5 — CID 58668391

IUPAC2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESC[C@@H]1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C34H32ClN3O5/c1-21-14-15-37(28(33(36)40)19-24-8-4-7-23-6-2-3-11-27(23)24)34(41)32(25-9-5-10-26(35)18-25)38(21)31(39)17-22-12-13-29-30(16-22)43-20-42-29/h2-13,16,18,21,28,32H,14-15,17,19-20H2,1H3,(H2,36,40)/t21-,28?,32+/m1/s1
InChIKeyCPSPBJIYAAPZMZ-SMGGOTKFSA-N
MW598.10 g/mol
LogP5.05
Rot. Bonds7

About 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 58668391) has the molecular formula C34H32ClN3O5 and a molecular weight of 598.10 g/mol. Its IUPAC name is 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
PubChem CID58668391
Molecular FormulaC34H32ClN3O5
Molecular Weight598.10 g/mol
Exact Mass597.20
IUPAC Name2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESC[C@@H]1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C34H32ClN3O5/c1-21-14-15-37(28(33(36)40)19-24-8-4-7-23-6-2-3-11-27(23)24)34(41)32(25-9-5-10-26(35)18-25)38(21)31(39)17-22-12-13-29-30(16-22)43-20-42-29/h2-13,16,18,21,28,32H,14-15,17,19-20H2,1H3,(H2,36,40)/t21-,28?,32+/m1/s1
InChIKeyCPSPBJIYAAPZMZ-SMGGOTKFSA-N
XLogP5.05
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.10
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The IUPAC name of 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 58668391) is 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is C[C@@H]1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The InChIKey is CPSPBJIYAAPZMZ-SMGGOTKFSA-N. The full InChI is InChI=1S/C34H32ClN3O5/c1-21-14-15-37(28(33(36)40)19-24-8-4-7-23-6-2-3-11-27(23)24)34(41)32(25-9-5-10-26(35)18-25)38(21)31(39)17-22-12-13-29-30(16-22)43-20-42-29/h2-13,16,18,21,28,32H,14-15,17,19-20H2,1H3,(H2,36,40)/t21-,28?,32+/m1/s1.
What are the key properties of 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 598.10 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 58668391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).