(2R)-2-(1-amino-2-naphthalen-2-yl-2-oxoethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide

C37H42N4O5 — CID 15953994

About (2R)-2-(1-amino-2-naphthalen-2-yl-2-oxoethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide

(2R)-2-(1-amino-2-naphthalen-2-yl-2-oxoethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide (PubChem CID 15953994) has the molecular formula C37H42N4O5 and a molecular weight of 622.77 g/mol. Its IUPAC name is (2R)-2-(1-amino-2-naphthalen-2-yl-2-oxoethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2R)-2-(1-amino-2-naphthalen-2-yl-2-oxoethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
• PubChem CID: 15953994
• Molecular Formula: C37H42N4O5
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.32
• IUPAC Name: (2R)-2-(1-amino-2-naphthalen-2-yl-2-oxoethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
• SMILES: CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)C(N)C(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C37H42N4O5/c1-37(2,3)41-36(46)28-16-10-9-15-26(28)21-31(42)30(19-23-11-5-4-6-12-23)40-35(45)29(22-32(38)43)33(39)34(44)27-18-17-24-13-7-8-14-25(24)20-27/h4-18,20,29-31,33,42H,19,21-22,39H2,1-3H3,(H2,38,43)(H,40,45)(H,41,46)/t29-,30+,31-,33?/m1/s1
• InChIKey: UJADVJNIOCGEIC-SZLHHVHRSA-N
• XLogP: 3.70
• TPSA: 164.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-amino-2-naphthalen-2-yl-2-oxoethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide?

The IUPAC name of (2R)-2-(1-amino-2-naphthalen-2-yl-2-oxoethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide (CID 15953994) is (2R)-2-(1-amino-2-naphthalen-2-yl-2-oxoethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide.

What is the SMILES notation for (2R)-2-(1-amino-2-naphthalen-2-yl-2-oxoethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide?

The canonical SMILES for (2R)-2-(1-amino-2-naphthalen-2-yl-2-oxoethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide is CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)C(N)C(=O)c1ccc2ccccc2c1.

What is the InChIKey of (2R)-2-(1-amino-2-naphthalen-2-yl-2-oxoethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide?

The InChIKey is UJADVJNIOCGEIC-SZLHHVHRSA-N. The full InChI is InChI=1S/C37H42N4O5/c1-37(2,3)41-36(46)28-16-10-9-15-26(28)21-31(42)30(19-23-11-5-4-6-12-23)40-35(45)29(22-32(38)43)33(39)34(44)27-18-17-24-13-7-8-14-25(24)20-27/h4-18,20,29-31,33,42H,19,21-22,39H2,1-3H3,(H2,38,43)(H,40,45)(H,41,46)/t29-,30+,31-,33?/m1/s1.

What are the key properties of (2R)-2-(1-amino-2-naphthalen-2-yl-2-oxoethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide?

(2R)-2-(1-amino-2-naphthalen-2-yl-2-oxoethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide has a molecular weight of 622.77 g/mol, XLogP of 3.70, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(1-amino-2-naphthalen-2-yl-2-oxoethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide is sourced from PubChem (CID 15953994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).