tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate

C49H73N11O13 — CID 176671622

About tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate

tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate (PubChem CID 176671622) has the molecular formula C49H73N11O13 and a molecular weight of 1024.19 g/mol. Its IUPAC name is tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate
• PubChem CID: 176671622
• Molecular Formula: C49H73N11O13
• Molecular Weight: 1024.19 g/mol
• Exact Mass: 1023.54
• IUPAC Name: tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate
• SMILES: Cc1nnc(-c2ccc(CC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc3ccc(CO)cc3)C(C)C)cc2)nn1
• InChI: InChI=1S/C49H73N11O13/c1-32(2)43(47(67)55-38(8-7-20-52-48(50)68)45(65)53-37-15-11-35(31-61)12-16-37)56-46(66)39(17-18-42(64)73-49(4,5)6)54-40(62)19-22-69-24-26-71-28-29-72-27-25-70-23-21-51-41(63)30-34-9-13-36(14-10-34)44-59-57-33(3)58-60-44/h9-16,32,38-39,43,61H,7-8,17-31H2,1-6H3,(H,51,63)(H,53,65)(H,54,62)(H,55,67)(H,56,66)(H3,50,52,68)/t38-,39-,43-/m0/s1
• InChIKey: CWTADXWMTKZHHM-OYGJUFMPSA-N
• XLogP: 1.17
• TPSA: 335.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.19
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate (CID 176671622) is tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate is Cc1nnc(-c2ccc(CC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc3ccc(CO)cc3)C(C)C)cc2)nn1.

What is the InChIKey of tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate?

The InChIKey is CWTADXWMTKZHHM-OYGJUFMPSA-N. The full InChI is InChI=1S/C49H73N11O13/c1-32(2)43(47(67)55-38(8-7-20-52-48(50)68)45(65)53-37-15-11-35(31-61)12-16-37)56-46(66)39(17-18-42(64)73-49(4,5)6)54-40(62)19-22-69-24-26-71-28-29-72-27-25-70-23-21-51-41(63)30-34-9-13-36(14-10-34)44-59-57-33(3)58-60-44/h9-16,32,38-39,43,61H,7-8,17-31H2,1-6H3,(H,51,63)(H,53,65)(H,54,62)(H,55,67)(H,56,66)(H3,50,52,68)/t38-,39-,43-/m0/s1.

What are the key properties of tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate?

tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate has a molecular weight of 1024.19 g/mol, XLogP of 1.17, 34 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate is sourced from PubChem (CID 176671622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).