(2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C32H34BrN3O4S — CID 100522376

About (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100522376) has the molecular formula C32H34BrN3O4S and a molecular weight of 636.61 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100522376
• Molecular Formula: C32H34BrN3O4S
• Molecular Weight: 636.61 g/mol
• Exact Mass: 635.15
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C32H34BrN3O4S/c1-23(2)34-32(38)30(19-24-10-5-4-6-11-24)36(21-25-12-9-15-28(33)18-25)31(37)22-35(3)41(39,40)29-17-16-26-13-7-8-14-27(26)20-29/h4-18,20,23,30H,19,21-22H2,1-3H3,(H,34,38)/t30-/m1/s1
• InChIKey: AUJGDMJGJFQESB-SSEXGKCCSA-N
• XLogP: 5.39
• 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	636.61
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100522376) is (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is AUJGDMJGJFQESB-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H34BrN3O4S/c1-23(2)34-32(38)30(19-24-10-5-4-6-11-24)36(21-25-12-9-15-28(33)18-25)31(37)22-35(3)41(39,40)29-17-16-26-13-7-8-14-27(26)20-29/h4-18,20,23,30H,19,21-22H2,1-3H3,(H,34,38)/t30-/m1/s1.

What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 636.61 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100522376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).