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

C33H39ClN6O4 — CID 68570201

IUPAC2-[(3R,5R)-3-(3-chlorophenyl)-5-methyl-2-oxo-4-[2-[(2-piperazin-1-ylacetyl)amino]acetyl]-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)CNC(=O)CN1CCNCC1
InChIInChI=1S/C33H39ClN6O4/c1-22-12-15-39(28(32(35)43)19-24-8-4-7-23-6-2-3-11-27(23)24)33(44)31(25-9-5-10-26(34)18-25)40(22)30(42)20-37-29(41)21-38-16-13-36-14-17-38/h2-11,18,22,28,31,36H,12-17,19-21H2,1H3,(H2,35,43)(H,37,41)/t22-,28?,31-/m1/s1
InChIKeyGJMFJCZLLIKIPF-BSHOFCPRSA-N
MW619.17 g/mol
LogP2.10
Rot. Bonds9

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

2-[(3R,5R)-3-(3-chlorophenyl)-5-methyl-2-oxo-4-[2-[(2-piperazin-1-ylacetyl)amino]acetyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 68570201) has the molecular formula C33H39ClN6O4 and a molecular weight of 619.17 g/mol. Its IUPAC name is 2-[(3R,5R)-3-(3-chlorophenyl)-5-methyl-2-oxo-4-[2-[(2-piperazin-1-ylacetyl)amino]acetyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[(3R,5R)-3-(3-chlorophenyl)-5-methyl-2-oxo-4-[2-[(2-piperazin-1-ylacetyl)amino]acetyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
PubChem CID68570201
Molecular FormulaC33H39ClN6O4
Molecular Weight619.17 g/mol
Exact Mass618.27
IUPAC Name2-[(3R,5R)-3-(3-chlorophenyl)-5-methyl-2-oxo-4-[2-[(2-piperazin-1-ylacetyl)amino]acetyl]-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)CNC(=O)CN1CCNCC1
InChIInChI=1S/C33H39ClN6O4/c1-22-12-15-39(28(32(35)43)19-24-8-4-7-23-6-2-3-11-27(23)24)33(44)31(25-9-5-10-26(34)18-25)40(22)30(42)20-37-29(41)21-38-16-13-36-14-17-38/h2-11,18,22,28,31,36H,12-17,19-21H2,1H3,(H2,35,43)(H,37,41)/t22-,28?,31-/m1/s1
InChIKeyGJMFJCZLLIKIPF-BSHOFCPRSA-N
XLogP2.10
TPSA128.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.17
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,5R)-3-(3-chlorophenyl)-5-methyl-2-oxo-4-[2-[(2-piperazin-1-ylacetyl)amino]acetyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide with MolForge

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Related Compounds

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
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
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
(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-[(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
(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-[4-[(E)-but-2-enoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 68567417
tert-butyl (2R)-2-[[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]carbamoyl]piperidine-1-carboxylate
CID 68568131
(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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-3-(3-chlorophenyl)-5-methyl-2-oxo-4-[2-[(2-piperazin-1-ylacetyl)amino]acetyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The IUPAC name of 2-[(3R,5R)-3-(3-chlorophenyl)-5-methyl-2-oxo-4-[2-[(2-piperazin-1-ylacetyl)amino]acetyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 68570201) is 2-[(3R,5R)-3-(3-chlorophenyl)-5-methyl-2-oxo-4-[2-[(2-piperazin-1-ylacetyl)amino]acetyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-[(3R,5R)-3-(3-chlorophenyl)-5-methyl-2-oxo-4-[2-[(2-piperazin-1-ylacetyl)amino]acetyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-[(3R,5R)-3-(3-chlorophenyl)-5-methyl-2-oxo-4-[2-[(2-piperazin-1-ylacetyl)amino]acetyl]-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)CNC(=O)CN1CCNCC1.
What is the InChIKey of 2-[(3R,5R)-3-(3-chlorophenyl)-5-methyl-2-oxo-4-[2-[(2-piperazin-1-ylacetyl)amino]acetyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The InChIKey is GJMFJCZLLIKIPF-BSHOFCPRSA-N. The full InChI is InChI=1S/C33H39ClN6O4/c1-22-12-15-39(28(32(35)43)19-24-8-4-7-23-6-2-3-11-27(23)24)33(44)31(25-9-5-10-26(34)18-25)40(22)30(42)20-37-29(41)21-38-16-13-36-14-17-38/h2-11,18,22,28,31,36H,12-17,19-21H2,1H3,(H2,35,43)(H,37,41)/t22-,28?,31-/m1/s1.
What are the key properties of 2-[(3R,5R)-3-(3-chlorophenyl)-5-methyl-2-oxo-4-[2-[(2-piperazin-1-ylacetyl)amino]acetyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
2-[(3R,5R)-3-(3-chlorophenyl)-5-methyl-2-oxo-4-[2-[(2-piperazin-1-ylacetyl)amino]acetyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 619.17 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3-(3-chlorophenyl)-5-methyl-2-oxo-4-[2-[(2-piperazin-1-ylacetyl)amino]acetyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 68570201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).