(2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide

C29H51N5O4S — CID 67637907

About (2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide

(2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide (PubChem CID 67637907) has the molecular formula C29H51N5O4S and a molecular weight of 565.83 g/mol. Its IUPAC name is (2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide
• PubChem CID: 67637907
• Molecular Formula: C29H51N5O4S
• Molecular Weight: 565.83 g/mol
• Exact Mass: 565.37
• IUPAC Name: (2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide
• SMILES: CNCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)SC
• InChI: InChI=1S/C29H51N5O4S/c1-20(2)15-16-34(27(38)33-28(3,4)5)19-23(35)22(17-21-13-11-10-12-14-21)31-26(37)25(29(6,7)39-9)32-24(36)18-30-8/h10-14,20,22-23,25,30,35H,15-19H2,1-9H3,(H,31,37)(H,32,36)(H,33,38)/t22-,23+,25+/m0/s1
• InChIKey: ZIWIQQZSMVQCRG-JBRSBNLGSA-N
• XLogP: 2.78
• TPSA: 122.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.83
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide?

The IUPAC name of (2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide (CID 67637907) is (2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide.

What is the SMILES notation for (2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide?

The canonical SMILES for (2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide is CNCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)SC.

What is the InChIKey of (2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide?

The InChIKey is ZIWIQQZSMVQCRG-JBRSBNLGSA-N. The full InChI is InChI=1S/C29H51N5O4S/c1-20(2)15-16-34(27(38)33-28(3,4)5)19-23(35)22(17-21-13-11-10-12-14-21)31-26(37)25(29(6,7)39-9)32-24(36)18-30-8/h10-14,20,22-23,25,30,35H,15-19H2,1-9H3,(H,31,37)(H,32,36)(H,33,38)/t22-,23+,25+/m0/s1.

What are the key properties of (2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide?

(2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide has a molecular weight of 565.83 g/mol, XLogP of 2.78, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide is sourced from PubChem (CID 67637907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).