(2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide

C34H39N3O4S — CID 125100133

About (2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 125100133) has the molecular formula C34H39N3O4S and a molecular weight of 585.77 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125100133
• Molecular Formula: C34H39N3O4S
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.27
• IUPAC Name: (2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1cccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C34H39N3O4S/c1-25-13-11-16-27(21-25)23-36(31(33(39)35-34(2,3)4)22-26-14-7-6-8-15-26)32(38)24-37(42(5,40)41)30-20-12-18-28-17-9-10-19-29(28)30/h6-21,31H,22-24H2,1-5H3,(H,35,39)/t31-/m1/s1
• InChIKey: GXAPDEZERPWWQU-WJOKGBTCSA-N
• XLogP: 5.47
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.77
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide (CID 125100133) is (2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide is Cc1cccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1.

What is the InChIKey of (2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide?

The InChIKey is GXAPDEZERPWWQU-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H39N3O4S/c1-25-13-11-16-27(21-25)23-36(31(33(39)35-34(2,3)4)22-26-14-7-6-8-15-26)32(38)24-37(42(5,40)41)30-20-12-18-28-17-9-10-19-29(28)30/h6-21,31H,22-24H2,1-5H3,(H,35,39)/t31-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide?

(2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 585.77 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125100133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).