tert-butyl N-[(5S)-6-(2-methoxyethylamino)-5-[3-[2-[[2-[2-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]propanoylamino]-6-oxohexyl]carbamate

C31H48N8O7 — CID 146523246

About tert-butyl N-[(5S)-6-(2-methoxyethylamino)-5-[3-[2-[[2-[2-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]propanoylamino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-6-(2-methoxyethylamino)-5-[3-[2-[[2-[2-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]propanoylamino]-6-oxohexyl]carbamate (PubChem CID 146523246) has the molecular formula C31H48N8O7 and a molecular weight of 644.77 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-(2-methoxyethylamino)-5-[3-[2-[[2-[2-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]propanoylamino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-6-(2-methoxyethylamino)-5-[3-[2-[[2-[2-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]propanoylamino]-6-oxohexyl]carbamate
• PubChem CID: 146523246
• Molecular Formula: C31H48N8O7
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.36
• IUPAC Name: tert-butyl N-[(5S)-6-(2-methoxyethylamino)-5-[3-[2-[[2-[2-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]propanoylamino]-6-oxohexyl]carbamate
• SMILES: COCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCOCCNC(=O)Cc1ccc(-c2nnc(C)nn2)cc1C
• InChI: InChI=1S/C31H48N8O7/c1-21-19-24(28-38-36-22(2)37-39-28)11-10-23(21)20-27(41)32-15-18-45-16-12-26(40)35-25(29(42)33-14-17-44-6)9-7-8-13-34-30(43)46-31(3,4)5/h10-11,19,25H,7-9,12-18,20H2,1-6H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)/t25-/m0/s1
• InChIKey: VCRSJBHWGZOCMV-VWLOTQADSA-N
• XLogP: 1.56
• TPSA: 195.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[(5S)-6-(2-methoxyethylamino)-5-[3-[2-[[2-[2-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]propanoylamino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-6-(2-methoxyethylamino)-5-[3-[2-[[2-[2-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]propanoylamino]-6-oxohexyl]carbamate (CID 146523246) is tert-butyl N-[(5S)-6-(2-methoxyethylamino)-5-[3-[2-[[2-[2-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]propanoylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-6-(2-methoxyethylamino)-5-[3-[2-[[2-[2-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]propanoylamino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-6-(2-methoxyethylamino)-5-[3-[2-[[2-[2-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]propanoylamino]-6-oxohexyl]carbamate is COCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCOCCNC(=O)Cc1ccc(-c2nnc(C)nn2)cc1C.

What is the InChIKey of tert-butyl N-[(5S)-6-(2-methoxyethylamino)-5-[3-[2-[[2-[2-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]propanoylamino]-6-oxohexyl]carbamate?

The InChIKey is VCRSJBHWGZOCMV-VWLOTQADSA-N. The full InChI is InChI=1S/C31H48N8O7/c1-21-19-24(28-38-36-22(2)37-39-28)11-10-23(21)20-27(41)32-15-18-45-16-12-26(40)35-25(29(42)33-14-17-44-6)9-7-8-13-34-30(43)46-31(3,4)5/h10-11,19,25H,7-9,12-18,20H2,1-6H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)/t25-/m0/s1.

What are the key properties of tert-butyl N-[(5S)-6-(2-methoxyethylamino)-5-[3-[2-[[2-[2-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]propanoylamino]-6-oxohexyl]carbamate?

tert-butyl N-[(5S)-6-(2-methoxyethylamino)-5-[3-[2-[[2-[2-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]propanoylamino]-6-oxohexyl]carbamate has a molecular weight of 644.77 g/mol, XLogP of 1.56, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-6-(2-methoxyethylamino)-5-[3-[2-[[2-[2-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]propanoylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 146523246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).