tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-3-[6-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C56H76N14O10S2 — CID 11378302

About tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-3-[6-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-3-[6-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 11378302) has the molecular formula C56H76N14O10S2 and a molecular weight of 1169.45 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-3-[6-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-3-[6-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 11378302
• Molecular Formula: C56H76N14O10S2
• Molecular Weight: 1169.45 g/mol
• Exact Mass: 1168.53
• IUPAC Name: tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-3-[6-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(OCC#CC#CCO[C@H](C)C(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1
• InChI: InChI=1S/C56H76N14O10S2/c1-37(65(11)53(75)79-55(5,6)7)47(71)57-45(49(73)67-31-23-25-41(67)35-69-51(59-61-63-69)81-43-27-17-15-18-28-43)39(3)77-33-21-13-14-22-34-78-40(4)46(58-48(72)38(2)66(12)54(76)80-56(8,9)10)50(74)68-32-24-26-42(68)36-70-52(60-62-64-70)82-44-29-19-16-20-30-44/h15-20,27-30,37-42,45-46H,23-26,31-36H2,1-12H3,(H,57,71)(H,58,72)/t37-,38-,39+,40?,41-,42-,45?,46-/m0/s1
• InChIKey: KDYYSIPZBPZGFG-ZVADDSHSSA-N
• XLogP: 4.94
• TPSA: 263.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.45
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-3-[6-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-3-[6-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 11378302) is tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-3-[6-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-3-[6-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-3-[6-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(OCC#CC#CCO[C@H](C)C(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1.

What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-3-[6-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is KDYYSIPZBPZGFG-ZVADDSHSSA-N. The full InChI is InChI=1S/C56H76N14O10S2/c1-37(65(11)53(75)79-55(5,6)7)47(71)57-45(49(73)67-31-23-25-41(67)35-69-51(59-61-63-69)81-43-27-17-15-18-28-43)39(3)77-33-21-13-14-22-34-78-40(4)46(58-48(72)38(2)66(12)54(76)80-56(8,9)10)50(74)68-32-24-26-42(68)36-70-52(60-62-64-70)82-44-29-19-16-20-30-44/h15-20,27-30,37-42,45-46H,23-26,31-36H2,1-12H3,(H,57,71)(H,58,72)/t37-,38-,39+,40?,41-,42-,45?,46-/m0/s1.

What are the key properties of tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-3-[6-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-3-[6-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 1169.45 g/mol, XLogP of 4.94, 22 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-3-[6-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11378302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).