(2S)-N-[(2S,3R)-1-[(2S)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[6-[(2S,3R)-4-[(2R)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide

C42H68N14O6S2 — CID 89019624

About (2S)-N-[(2S,3R)-1-[(2S)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[6-[(2S,3R)-4-[(2R)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S,3R)-1-[(2S)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[6-[(2S,3R)-4-[(2R)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 89019624) has the molecular formula C42H68N14O6S2 and a molecular weight of 929.23 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-1-[(2S)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[6-[(2S,3R)-4-[(2R)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-1-[(2S)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[6-[(2S,3R)-4-[(2R)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 89019624
• Molecular Formula: C42H68N14O6S2
• Molecular Weight: 929.23 g/mol
• Exact Mass: 928.49
• IUPAC Name: (2S)-N-[(2S,3R)-1-[(2S)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[6-[(2S,3R)-4-[(2R)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cn1nnnc1SC(C)(C)C)[C@@H](C)OCC#CC#CCO[C@@H](C)[C@@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@@H]1Cn1nnnc1SC(C)(C)C
• InChI: InChI=1S/C42H68N14O6S2/c1-27(43-11)35(57)45-33(37(59)53-21-17-19-31(53)25-55-39(47-49-51-55)63-41(5,6)7)29(3)61-23-15-13-14-16-24-62-30(4)34(46-36(58)28(2)44-12)38(60)54-22-18-20-32(54)26-56-40(48-50-52-56)64-42(8,9)10/h27-34,43-44H,17-26H2,1-12H3,(H,45,57)(H,46,58)/t27-,28-,29-,30+,31+,32-,33+,34-/m0/s1
• InChIKey: XXDLSRZDWFUADH-QOFJUQRKSA-N
• XLogP: 1.13
• TPSA: 228.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.23
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-1-[(2S)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[6-[(2S,3R)-4-[(2R)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(2S,3R)-1-[(2S)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[6-[(2S,3R)-4-[(2R)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 89019624) is (2S)-N-[(2S,3R)-1-[(2S)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[6-[(2S,3R)-4-[(2R)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-1-[(2S)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[6-[(2S,3R)-4-[(2R)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-1-[(2S)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[6-[(2S,3R)-4-[(2R)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cn1nnnc1SC(C)(C)C)[C@@H](C)OCC#CC#CCO[C@@H](C)[C@@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@@H]1Cn1nnnc1SC(C)(C)C.

What is the InChIKey of (2S)-N-[(2S,3R)-1-[(2S)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[6-[(2S,3R)-4-[(2R)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The InChIKey is XXDLSRZDWFUADH-QOFJUQRKSA-N. The full InChI is InChI=1S/C42H68N14O6S2/c1-27(43-11)35(57)45-33(37(59)53-21-17-19-31(53)25-55-39(47-49-51-55)63-41(5,6)7)29(3)61-23-15-13-14-16-24-62-30(4)34(46-36(58)28(2)44-12)38(60)54-22-18-20-32(54)26-56-40(48-50-52-56)64-42(8,9)10/h27-34,43-44H,17-26H2,1-12H3,(H,45,57)(H,46,58)/t27-,28-,29-,30+,31+,32-,33+,34-/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-1-[(2S)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[6-[(2S,3R)-4-[(2R)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

(2S)-N-[(2S,3R)-1-[(2S)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[6-[(2S,3R)-4-[(2R)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 929.23 g/mol, XLogP of 1.13, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-1-[(2S)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[6-[(2S,3R)-4-[(2R)-2-[(5-tert-butylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 89019624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).