(2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[1-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-2-yl]butan-2-yl]propanamide

C46H60N14O6S2 — CID 135179559

About (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[1-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-2-yl]butan-2-yl]propanamide

(2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[1-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-2-yl]butan-2-yl]propanamide (PubChem CID 135179559) has the molecular formula C46H60N14O6S2 and a molecular weight of 969.21 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[1-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-2-yl]butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[1-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-2-yl]butan-2-yl]propanamide
• PubChem CID: 135179559
• Molecular Formula: C46H60N14O6S2
• Molecular Weight: 969.21 g/mol
• Exact Mass: 968.43
• IUPAC Name: (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[1-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-2-yl]butan-2-yl]propanamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)C1CCCN1Cn1nnnc1Sc1ccccc1)C(C)OCC#CC#CCOC(C)C(NC(=O)[C@H](C)NC)C(=O)N1CCCC1Cn1nnnc1Sc1ccccc1
• InChI: InChI=1S/C46H60N14O6S2/c1-31(47-5)42(62)49-39(41(61)38-24-18-25-57(38)30-60-46(52-54-56-60)68-37-22-13-10-14-23-37)33(3)65-27-15-7-8-16-28-66-34(4)40(50-43(63)32(2)48-6)44(64)58-26-17-19-35(58)29-59-45(51-53-55-59)67-36-20-11-9-12-21-36/h9-14,20-23,31-35,38-40,47-48H,17-19,24-30H2,1-6H3,(H,49,62)(H,50,63)/t31-,32-,33?,34?,35?,38?,39?,40?/m0/s1
• InChIKey: VEEOWTRXLGFGIN-BFWYVKAJSA-N
• XLogP: 1.65
• TPSA: 228.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.21
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[1-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-2-yl]butan-2-yl]propanamide (CID 135179559) is (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[1-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-2-yl]butan-2-yl]propanamide.

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

The canonical SMILES for (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[1-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-2-yl]butan-2-yl]propanamide is CN[C@@H](C)C(=O)NC(C(=O)C1CCCN1Cn1nnnc1Sc1ccccc1)C(C)OCC#CC#CCOC(C)C(NC(=O)[C@H](C)NC)C(=O)N1CCCC1Cn1nnnc1Sc1ccccc1.

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

The InChIKey is VEEOWTRXLGFGIN-BFWYVKAJSA-N. The full InChI is InChI=1S/C46H60N14O6S2/c1-31(47-5)42(62)49-39(41(61)38-24-18-25-57(38)30-60-46(52-54-56-60)68-37-22-13-10-14-23-37)33(3)65-27-15-7-8-16-28-66-34(4)40(50-43(63)32(2)48-6)44(64)58-26-17-19-35(58)29-59-45(51-53-55-59)67-36-20-11-9-12-21-36/h9-14,20-23,31-35,38-40,47-48H,17-19,24-30H2,1-6H3,(H,49,62)(H,50,63)/t31-,32-,33?,34?,35?,38?,39?,40?/m0/s1.

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

(2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[1-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-2-yl]butan-2-yl]propanamide has a molecular weight of 969.21 g/mol, XLogP of 1.65, 23 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[1-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-2-yl]butan-2-yl]propanamide is sourced from PubChem (CID 135179559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).