(2S)-2-(methylamino)-N-[3-[4-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-ynoxy]-1-oxo-1-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide

C44H60N14O6S2 — CID 175621900

About (2S)-2-(methylamino)-N-[3-[4-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-ynoxy]-1-oxo-1-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide

(2S)-2-(methylamino)-N-[3-[4-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-ynoxy]-1-oxo-1-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide (PubChem CID 175621900) has the molecular formula C44H60N14O6S2 and a molecular weight of 945.19 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[3-[4-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-ynoxy]-1-oxo-1-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[3-[4-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-ynoxy]-1-oxo-1-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
• PubChem CID: 175621900
• Molecular Formula: C44H60N14O6S2
• Molecular Weight: 945.19 g/mol
• Exact Mass: 944.43
• IUPAC Name: (2S)-2-(methylamino)-N-[3-[4-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-ynoxy]-1-oxo-1-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1CCCC1Cn1nnnc1Sc1ccccc1)C(C)OCC#CCOC(C)C(NC(=O)[C@H](C)NC)C(=O)N1CCCC1Cn1nnnc1Sc1ccccc1
• InChI: InChI=1S/C44H60N14O6S2/c1-29(45-5)39(59)47-37(41(61)55-23-15-17-33(55)27-57-43(49-51-53-57)65-35-19-9-7-10-20-35)31(3)63-25-13-14-26-64-32(4)38(48-40(60)30(2)46-6)42(62)56-24-16-18-34(56)28-58-44(50-52-54-58)66-36-21-11-8-12-22-36/h7-12,19-22,29-34,37-38,45-46H,15-18,23-28H2,1-6H3,(H,47,59)(H,48,60)/t29-,30-,31?,32?,33?,34?,37?,38?/m0/s1
• InChIKey: ADBQCBJDMHQVDW-KOAUAPFISA-N
• XLogP: 1.64
• TPSA: 228.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.19
LogP ≤ 5	1.64
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)-2-(methylamino)-N-[3-[4-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-ynoxy]-1-oxo-1-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?

The IUPAC name of (2S)-2-(methylamino)-N-[3-[4-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-ynoxy]-1-oxo-1-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide (CID 175621900) is (2S)-2-(methylamino)-N-[3-[4-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-ynoxy]-1-oxo-1-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide.

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

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

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

The InChIKey is ADBQCBJDMHQVDW-KOAUAPFISA-N. The full InChI is InChI=1S/C44H60N14O6S2/c1-29(45-5)39(59)47-37(41(61)55-23-15-17-33(55)27-57-43(49-51-53-57)65-35-19-9-7-10-20-35)31(3)63-25-13-14-26-64-32(4)38(48-40(60)30(2)46-6)42(62)56-24-16-18-34(56)28-58-44(50-52-54-58)66-36-21-11-8-12-22-36/h7-12,19-22,29-34,37-38,45-46H,15-18,23-28H2,1-6H3,(H,47,59)(H,48,60)/t29-,30-,31?,32?,33?,34?,37?,38?/m0/s1.

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

(2S)-2-(methylamino)-N-[3-[4-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-ynoxy]-1-oxo-1-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide has a molecular weight of 945.19 g/mol, XLogP of 1.64, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[3-[4-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxybut-2-ynoxy]-1-oxo-1-[2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide is sourced from PubChem (CID 175621900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).