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

C34H34ClN3O4 — CID 69210268

IUPAC2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCOc1ccc(CC(=O)N2[C@H](C)CCN(C(Cc3cccc4ccccc34)C(N)=O)C(=O)[C@@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C34H34ClN3O4/c1-22-17-18-37(30(33(36)40)21-25-9-5-8-24-7-3-4-12-29(24)25)34(41)32(26-10-6-11-27(35)20-26)38(22)31(39)19-23-13-15-28(42-2)16-14-23/h3-16,20,22,30,32H,17-19,21H2,1-2H3,(H2,36,40)/t22-,30?,32+/m1/s1
InChIKeyFQVRRMOVXSHAQI-SEUBTSBCSA-N
MW584.12 g/mol
LogP5.33
Rot. Bonds8

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

2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 69210268) has the molecular formula C34H34ClN3O4 and a molecular weight of 584.12 g/mol. Its IUPAC name is 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
PubChem CID69210268
Molecular FormulaC34H34ClN3O4
Molecular Weight584.12 g/mol
Exact Mass583.22
IUPAC Name2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCOc1ccc(CC(=O)N2[C@H](C)CCN(C(Cc3cccc4ccccc34)C(N)=O)C(=O)[C@@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C34H34ClN3O4/c1-22-17-18-37(30(33(36)40)21-25-9-5-8-24-7-3-4-12-29(24)25)34(41)32(26-10-6-11-27(35)20-26)38(22)31(39)19-23-13-15-28(42-2)16-14-23/h3-16,20,22,30,32H,17-19,21H2,1-2H3,(H2,36,40)/t22-,30?,32+/m1/s1
InChIKeyFQVRRMOVXSHAQI-SEUBTSBCSA-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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Related Compounds

(2R)-2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 69210267
2-[3-(3-chlorophenyl)-4-[2-[4-(hydroxymethoxy)phenyl]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 142924901
(2R)-2-[(3S,5R)-4-[2-(4-aminophenyl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 69208431
2-[3-(3-chlorophenyl)-4-[2-(4-cyanophenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 69210140
2-[4-[2-[3-aminopropanoyl(methyl)amino]acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 68571962
2-[4-[(E)-but-2-enoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 68567417
2-[(3S,5R)-3-(3-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 68567810
N-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide
CID 90890968
N-[4-[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]-4-morpholin-4-yl-4-oxobutanamide
CID 69207468
(2R)-2-[(3S,5R)-4-(2-acetamido-2-aminoacetyl)-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 68573264
(2R)-2-[4-[3-(3-aminopropylamino)propanoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 68569130
4-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 68570471

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The IUPAC name of 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 69210268) is 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is COc1ccc(CC(=O)N2[C@H](C)CCN(C(Cc3cccc4ccccc34)C(N)=O)C(=O)[C@@H]2c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The InChIKey is FQVRRMOVXSHAQI-SEUBTSBCSA-N. The full InChI is InChI=1S/C34H34ClN3O4/c1-22-17-18-37(30(33(36)40)21-25-9-5-8-24-7-3-4-12-29(24)25)34(41)32(26-10-6-11-27(35)20-26)38(22)31(39)19-23-13-15-28(42-2)16-14-23/h3-16,20,22,30,32H,17-19,21H2,1-2H3,(H2,36,40)/t22-,30?,32+/m1/s1.
What are the key properties of 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-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 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 69210268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).