tert-butyl N-[3-[[1-[[6-acetamido-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-naphthalen-2-yl-3-oxopropyl]-N-methylcarbamate

C39H53N5O6 — CID 70310253

About tert-butyl N-[3-[[1-[[6-acetamido-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-naphthalen-2-yl-3-oxopropyl]-N-methylcarbamate

tert-butyl N-[3-[[1-[[6-acetamido-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-naphthalen-2-yl-3-oxopropyl]-N-methylcarbamate (PubChem CID 70310253) has the molecular formula C39H53N5O6 and a molecular weight of 687.88 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-[[6-acetamido-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-naphthalen-2-yl-3-oxopropyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[1-[[6-acetamido-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-naphthalen-2-yl-3-oxopropyl]-N-methylcarbamate
• PubChem CID: 70310253
• Molecular Formula: C39H53N5O6
• Molecular Weight: 687.88 g/mol
• Exact Mass: 687.40
• IUPAC Name: tert-butyl N-[3-[[1-[[6-acetamido-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-naphthalen-2-yl-3-oxopropyl]-N-methylcarbamate
• SMILES: CC(=O)NCCCCC(NC(=O)C(Cc1ccccc1)N(C)C(=O)C(CN(C)C(=O)OC(C)(C)C)c1ccc2ccccc2c1)C(=O)N(C)C
• InChI: InChI=1S/C39H53N5O6/c1-27(45)40-23-15-14-20-33(37(48)42(5)6)41-35(46)34(24-28-16-10-9-11-17-28)44(8)36(47)32(26-43(7)38(49)50-39(2,3)4)31-22-21-29-18-12-13-19-30(29)25-31/h9-13,16-19,21-22,25,32-34H,14-15,20,23-24,26H2,1-8H3,(H,40,45)(H,41,46)
• InChIKey: PCEZWVFLNIGLLA-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.88
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-[[6-acetamido-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-naphthalen-2-yl-3-oxopropyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[[1-[[6-acetamido-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-naphthalen-2-yl-3-oxopropyl]-N-methylcarbamate (CID 70310253) is tert-butyl N-[3-[[1-[[6-acetamido-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-naphthalen-2-yl-3-oxopropyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[[1-[[6-acetamido-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-naphthalen-2-yl-3-oxopropyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[[1-[[6-acetamido-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-naphthalen-2-yl-3-oxopropyl]-N-methylcarbamate is CC(=O)NCCCCC(NC(=O)C(Cc1ccccc1)N(C)C(=O)C(CN(C)C(=O)OC(C)(C)C)c1ccc2ccccc2c1)C(=O)N(C)C.

What is the InChIKey of tert-butyl N-[3-[[1-[[6-acetamido-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-naphthalen-2-yl-3-oxopropyl]-N-methylcarbamate?

The InChIKey is PCEZWVFLNIGLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N5O6/c1-27(45)40-23-15-14-20-33(37(48)42(5)6)41-35(46)34(24-28-16-10-9-11-17-28)44(8)36(47)32(26-43(7)38(49)50-39(2,3)4)31-22-21-29-18-12-13-19-30(29)25-31/h9-13,16-19,21-22,25,32-34H,14-15,20,23-24,26H2,1-8H3,(H,40,45)(H,41,46).

What are the key properties of tert-butyl N-[3-[[1-[[6-acetamido-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-naphthalen-2-yl-3-oxopropyl]-N-methylcarbamate?

tert-butyl N-[3-[[1-[[6-acetamido-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-naphthalen-2-yl-3-oxopropyl]-N-methylcarbamate has a molecular weight of 687.88 g/mol, XLogP of 4.74, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[1-[[6-acetamido-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-naphthalen-2-yl-3-oxopropyl]-N-methylcarbamate is sourced from PubChem (CID 70310253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).