2-methylpropyl N-[1-[[1-[[1-[(1-amino-7-methyl-6-oxononan-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C35H59N5O6S — CID 144804450

About 2-methylpropyl N-[1-[[1-[[1-[(1-amino-7-methyl-6-oxononan-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

2-methylpropyl N-[1-[[1-[[1-[(1-amino-7-methyl-6-oxononan-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 144804450) has the molecular formula C35H59N5O6S and a molecular weight of 677.95 g/mol. Its IUPAC name is 2-methylpropyl N-[1-[[1-[[1-[(1-amino-7-methyl-6-oxononan-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[1-[[1-[[1-[(1-amino-7-methyl-6-oxononan-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144804450
• Molecular Formula: C35H59N5O6S
• Molecular Weight: 677.95 g/mol
• Exact Mass: 677.42
• IUPAC Name: 2-methylpropyl N-[1-[[1-[[1-[(1-amino-7-methyl-6-oxononan-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(C)C(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)OCC(C)C
• InChI: InChI=1S/C35H59N5O6S/c1-8-25(6)31(41)27(16-12-13-18-36)37-34(44)30(21-26-14-10-9-11-15-26)39-33(43)29(20-23(2)3)38-32(42)28(17-19-47-7)40-35(45)46-22-24(4)5/h9-11,14-15,23-25,27-30H,8,12-13,16-22,36H2,1-7H3,(H,37,44)(H,38,42)(H,39,43)(H,40,45)
• InChIKey: CETCENCUVBVERA-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 168.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.95
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[1-[[1-[[1-[(1-amino-7-methyl-6-oxononan-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[1-[[1-[[1-[(1-amino-7-methyl-6-oxononan-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 144804450) is 2-methylpropyl N-[1-[[1-[[1-[(1-amino-7-methyl-6-oxononan-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[1-[[1-[[1-[(1-amino-7-methyl-6-oxononan-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[1-[[1-[[1-[(1-amino-7-methyl-6-oxononan-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCC(C)C(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)OCC(C)C.

What is the InChIKey of 2-methylpropyl N-[1-[[1-[[1-[(1-amino-7-methyl-6-oxononan-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CETCENCUVBVERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H59N5O6S/c1-8-25(6)31(41)27(16-12-13-18-36)37-34(44)30(21-26-14-10-9-11-15-26)39-33(43)29(20-23(2)3)38-32(42)28(17-19-47-7)40-35(45)46-22-24(4)5/h9-11,14-15,23-25,27-30H,8,12-13,16-22,36H2,1-7H3,(H,37,44)(H,38,42)(H,39,43)(H,40,45).

What are the key properties of 2-methylpropyl N-[1-[[1-[[1-[(1-amino-7-methyl-6-oxononan-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

2-methylpropyl N-[1-[[1-[[1-[(1-amino-7-methyl-6-oxononan-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 677.95 g/mol, XLogP of 3.98, 23 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[1-[[1-[[1-[(1-amino-7-methyl-6-oxononan-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144804450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).