(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

C33H33ClN4O3 — CID 69208431

IUPAC(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
SMILESC[C@@H]1CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)Cc1ccc(N)cc1
InChIInChI=1S/C33H33ClN4O3/c1-21-16-17-37(29(32(36)40)20-24-8-4-7-23-6-2-3-11-28(23)24)33(41)31(25-9-5-10-26(34)19-25)38(21)30(39)18-22-12-14-27(35)15-13-22/h2-15,19,21,29,31H,16-18,20,35H2,1H3,(H2,36,40)/t21-,29-,31+/m1/s1
InChIKeyDFXRSCXCRGRQEX-QLQSRUBLSA-N
MW569.11 g/mol
LogP4.91
Rot. Bonds7

About (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

(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 (PubChem CID 69208431) has the molecular formula C33H33ClN4O3 and a molecular weight of 569.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69208431
Molecular FormulaC33H33ClN4O3
Molecular Weight569.11 g/mol
Exact Mass568.22
IUPAC Name(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
SMILESC[C@@H]1CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)Cc1ccc(N)cc1
InChIInChI=1S/C33H33ClN4O3/c1-21-16-17-37(29(32(36)40)20-24-8-4-7-23-6-2-3-11-28(23)24)33(41)31(25-9-5-10-26(34)19-25)38(21)30(39)18-22-12-14-27(35)15-13-22/h2-15,19,21,29,31H,16-18,20,35H2,1H3,(H2,36,40)/t21-,29-,31+/m1/s1
InChIKeyDFXRSCXCRGRQEX-QLQSRUBLSA-N
XLogP4.91
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.11
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)Cc1ccc(N)cc1.
What is the InChIKey of (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?
The InChIKey is DFXRSCXCRGRQEX-QLQSRUBLSA-N. The full InChI is InChI=1S/C33H33ClN4O3/c1-21-16-17-37(29(32(36)40)20-24-8-4-7-23-6-2-3-11-28(23)24)33(41)31(25-9-5-10-26(34)19-25)38(21)30(39)18-22-12-14-27(35)15-13-22/h2-15,19,21,29,31H,16-18,20,35H2,1H3,(H2,36,40)/t21-,29-,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 569.11 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69208431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).