(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide

C32H40ClN3O4S — CID 125107306

About (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125107306) has the molecular formula C32H40ClN3O4S and a molecular weight of 598.21 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125107306
• Molecular Formula: C32H40ClN3O4S
• Molecular Weight: 598.21 g/mol
• Exact Mass: 597.24
• IUPAC Name: (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CC(C)c1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C32H40ClN3O4S/c1-23(2)25-16-18-27(19-17-25)36(41(6,39)40)22-30(37)35(21-26-14-10-11-15-28(26)33)29(31(38)34-32(3,4)5)20-24-12-8-7-9-13-24/h7-19,23,29H,20-22H2,1-6H3,(H,34,38)/t29-/m1/s1
• InChIKey: MRWLESVIIFASFD-GDLZYMKVSA-N
• XLogP: 5.78
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.21
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide (CID 125107306) is (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide is CC(C)c1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1.

What is the InChIKey of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is MRWLESVIIFASFD-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H40ClN3O4S/c1-23(2)25-16-18-27(19-17-25)36(41(6,39)40)22-30(37)35(21-26-14-10-11-15-28(26)33)29(31(38)34-32(3,4)5)20-24-12-8-7-9-13-24/h7-19,23,29H,20-22H2,1-6H3,(H,34,38)/t29-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?

(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 598.21 g/mol, XLogP of 5.78, 11 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-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125107306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).