(2S)-N-[(2S,3R)-1-[2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]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

C60H78N8O10S2 — CID 25016085

About (2S)-N-[(2S,3R)-1-[2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]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-[2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]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 25016085) has the molecular formula C60H78N8O10S2 and a molecular weight of 1135.46 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-1-[2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]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-[2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]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: 25016085
• Molecular Formula: C60H78N8O10S2
• Molecular Weight: 1135.46 g/mol
• Exact Mass: 1134.53
• IUPAC Name: (2S)-N-[(2S,3R)-1-[2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]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]1CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)C(C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCCC1CN(CCc1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C60H78N8O10S2/c1-45(61-5)57(69)63-55(59(71)67-37-23-29-51(67)43-65(39-35-49-25-13-9-14-26-49)79(73,74)53-31-17-11-18-32-53)47(3)77-41-21-7-8-22-42-78-48(4)56(64-58(70)46(2)62-6)60(72)68-38-24-30-52(68)44-66(40-36-50-27-15-10-16-28-50)80(75,76)54-33-19-12-20-34-54/h9-20,25-28,31-34,45-48,51-52,55-56,61-62H,23-24,29-30,35-44H2,1-6H3,(H,63,69)(H,64,70)/t45-,46-,47+,48?,51?,52-,55-,56-/m0/s1
• InChIKey: LCNKQFGWQXKRPT-KFGPFXEMSA-N
• XLogP: 3.84
• TPSA: 216.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.46
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]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-[2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]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 25016085) is (2S)-N-[(2S,3R)-1-[2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]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-[2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]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-[2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]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]1CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)C(C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCCC1CN(CCc1ccccc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-N-[(2S,3R)-1-[2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]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 LCNKQFGWQXKRPT-KFGPFXEMSA-N. The full InChI is InChI=1S/C60H78N8O10S2/c1-45(61-5)57(69)63-55(59(71)67-37-23-29-51(67)43-65(39-35-49-25-13-9-14-26-49)79(73,74)53-31-17-11-18-32-53)47(3)77-41-21-7-8-22-42-78-48(4)56(64-58(70)46(2)62-6)60(72)68-38-24-30-52(68)44-66(40-36-50-27-15-10-16-28-50)80(75,76)54-33-19-12-20-34-54/h9-20,25-28,31-34,45-48,51-52,55-56,61-62H,23-24,29-30,35-44H2,1-6H3,(H,63,69)(H,64,70)/t45-,46-,47+,48?,51?,52-,55-,56-/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-1-[2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]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-[2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]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 1135.46 g/mol, XLogP of 3.84, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-1-[2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]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 25016085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).