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

C48H64N14O8 — CID 59018610

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

(2S)-2-(methylamino)-N-[(3R)-3-[6-[(2R)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide (PubChem CID 59018610) has the molecular formula C48H64N14O8 and a molecular weight of 965.13 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3R)-3-[6-[(2R)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[(3R)-3-[6-[(2R)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
• PubChem CID: 59018610
• Molecular Formula: C48H64N14O8
• Molecular Weight: 965.13 g/mol
• Exact Mass: 964.50
• IUPAC Name: (2S)-2-(methylamino)-N-[(3R)-3-[6-[(2R)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1Cn1nnnc1OCc1ccccc1)[C@@H](C)OCC#CC#CCO[C@H](C)C(NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn1nnnc1OCc1ccccc1
• InChI: InChI=1S/C48H64N14O8/c1-33(49-5)43(63)51-41(45(65)59-25-17-23-39(59)29-61-47(53-55-57-61)69-31-37-19-11-9-12-20-37)35(3)67-27-15-7-8-16-28-68-36(4)42(52-44(64)34(2)50-6)46(66)60-26-18-24-40(60)30-62-48(54-56-58-62)70-32-38-21-13-10-14-22-38/h9-14,19-22,33-36,39-42,49-50H,17-18,23-32H2,1-6H3,(H,51,63)(H,52,64)/t33-,34-,35+,36+,39-,40-,41?,42?/m0/s1
• InChIKey: YWMRUUHKHPANAH-DJMSTUMUSA-N
• XLogP: 0.50
• TPSA: 247.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.13
LogP ≤ 5	0.50
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-[(3R)-3-[6-[(2R)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?

The IUPAC name of (2S)-2-(methylamino)-N-[(3R)-3-[6-[(2R)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide (CID 59018610) is (2S)-2-(methylamino)-N-[(3R)-3-[6-[(2R)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide.

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

The canonical SMILES for (2S)-2-(methylamino)-N-[(3R)-3-[6-[(2R)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide is CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1Cn1nnnc1OCc1ccccc1)[C@@H](C)OCC#CC#CCO[C@H](C)C(NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn1nnnc1OCc1ccccc1.

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

The InChIKey is YWMRUUHKHPANAH-DJMSTUMUSA-N. The full InChI is InChI=1S/C48H64N14O8/c1-33(49-5)43(63)51-41(45(65)59-25-17-23-39(59)29-61-47(53-55-57-61)69-31-37-19-11-9-12-20-37)35(3)67-27-15-7-8-16-28-68-36(4)42(52-44(64)34(2)50-6)46(66)60-26-18-24-40(60)30-62-48(54-56-58-62)70-32-38-21-13-10-14-22-38/h9-14,19-22,33-36,39-42,49-50H,17-18,23-32H2,1-6H3,(H,51,63)(H,52,64)/t33-,34-,35+,36+,39-,40-,41?,42?/m0/s1.

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

(2S)-2-(methylamino)-N-[(3R)-3-[6-[(2R)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide has a molecular weight of 965.13 g/mol, XLogP of 0.50, 24 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[(3R)-3-[6-[(2R)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide is sourced from PubChem (CID 59018610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).