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

C34H34ClN3O4 — CID 69207477

IUPAC(2R)-2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(2-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCOc1ccccc1CC(=O)N1[C@H](C)CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C34H34ClN3O4/c1-22-17-18-37(29(33(36)40)20-24-12-7-11-23-9-3-5-15-28(23)24)34(41)32(26-13-8-14-27(35)19-26)38(22)31(39)21-25-10-4-6-16-30(25)42-2/h3-16,19,22,29,32H,17-18,20-21H2,1-2H3,(H2,36,40)/t22-,29-,32+/m1/s1
InChIKeyHMTFIZHCMHCDLS-DEVXKSAMSA-N
MW584.12 g/mol
LogP5.33
Rot. Bonds8

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

(2R)-2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(2-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 69207477) has the molecular formula C34H34ClN3O4 and a molecular weight of 584.12 g/mol. Its IUPAC name is (2R)-2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(2-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(2-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
PubChem CID69207477
Molecular FormulaC34H34ClN3O4
Molecular Weight584.12 g/mol
Exact Mass583.22
IUPAC Name(2R)-2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(2-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCOc1ccccc1CC(=O)N1[C@H](C)CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C34H34ClN3O4/c1-22-17-18-37(29(33(36)40)20-24-12-7-11-23-9-3-5-15-28(23)24)34(41)32(26-13-8-14-27(35)19-26)38(22)31(39)21-25-10-4-6-16-30(25)42-2/h3-16,19,22,29,32H,17-18,20-21H2,1-2H3,(H2,36,40)/t22-,29-,32+/m1/s1
InChIKeyHMTFIZHCMHCDLS-DEVXKSAMSA-N
XLogP5.33
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.12
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(2-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The IUPAC name of (2R)-2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(2-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 69207477) is (2R)-2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(2-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for (2R)-2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(2-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for (2R)-2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(2-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is COc1ccccc1CC(=O)N1[C@H](C)CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (2R)-2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(2-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The InChIKey is HMTFIZHCMHCDLS-DEVXKSAMSA-N. The full InChI is InChI=1S/C34H34ClN3O4/c1-22-17-18-37(29(33(36)40)20-24-12-7-11-23-9-3-5-15-28(23)24)34(41)32(26-13-8-14-27(35)19-26)38(22)31(39)21-25-10-4-6-16-30(25)42-2/h3-16,19,22,29,32H,17-18,20-21H2,1-2H3,(H2,36,40)/t22-,29-,32+/m1/s1.
What are the key properties of (2R)-2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(2-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
(2R)-2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(2-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 584.12 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(2-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 69207477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).