N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide

C29H51N5O4 — CID 18694321

About N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide

N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide (PubChem CID 18694321) has the molecular formula C29H51N5O4 and a molecular weight of 533.76 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide
• PubChem CID: 18694321
• Molecular Formula: C29H51N5O4
• Molecular Weight: 533.76 g/mol
• Exact Mass: 533.39
• IUPAC Name: N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide
• SMILES: CNCC(=O)N(CC(=O)NC(Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C29H51N5O4/c1-21(2)15-16-33(27(38)32-28(3,4)5)19-24(35)23(17-22-13-11-10-12-14-22)31-25(36)20-34(29(6,7)8)26(37)18-30-9/h10-14,21,23-24,30,35H,15-20H2,1-9H3,(H,31,36)(H,32,38)
• InChIKey: IDAJQOPQAPRXOA-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 114.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.76
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide?

The IUPAC name of N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide (CID 18694321) is N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide.

What is the SMILES notation for N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide?

The canonical SMILES for N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide is CNCC(=O)N(CC(=O)NC(Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C.

What is the InChIKey of N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide?

The InChIKey is IDAJQOPQAPRXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N5O4/c1-21(2)15-16-33(27(38)32-28(3,4)5)19-24(35)23(17-22-13-11-10-12-14-22)31-25(36)20-34(29(6,7)8)26(37)18-30-9/h10-14,21,23-24,30,35H,15-20H2,1-9H3,(H,31,36)(H,32,38).

What are the key properties of N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide?

N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide has a molecular weight of 533.76 g/mol, XLogP of 2.78, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide is sourced from PubChem (CID 18694321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).