(2S)-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[[4-[[3-methyl-2-(pyridin-2-yldisulfanyl)butoxy]carbonylamino]phenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C58H85N7O12S2 — CID 174200419

About (2S)-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[[4-[[3-methyl-2-(pyridin-2-yldisulfanyl)butoxy]carbonylamino]phenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[[4-[[3-methyl-2-(pyridin-2-yldisulfanyl)butoxy]carbonylamino]phenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 174200419) has the molecular formula C58H85N7O12S2 and a molecular weight of 1136.49 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[[4-[[3-methyl-2-(pyridin-2-yldisulfanyl)butoxy]carbonylamino]phenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[[4-[[3-methyl-2-(pyridin-2-yldisulfanyl)butoxy]carbonylamino]phenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 174200419
• Molecular Formula: C58H85N7O12S2
• Molecular Weight: 1136.49 g/mol
• Exact Mass: 1135.57
• IUPAC Name: (2S)-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[[4-[[3-methyl-2-(pyridin-2-yldisulfanyl)butoxy]carbonylamino]phenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)OCC(SSc2ccccn2)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C58H85N7O12S2/c1-14-38(8)51(45(74-12)32-48(66)65-30-20-23-44(65)52(75-13)39(9)53(67)61-43(56(70)71)31-40-21-16-15-17-22-40)63(10)55(69)49(36(4)5)62-54(68)50(37(6)7)64(11)58(73)77-33-41-25-27-42(28-26-41)60-57(72)76-34-46(35(2)3)78-79-47-24-18-19-29-59-47/h15-19,21-22,24-29,35-39,43-46,49-52H,14,20,23,30-34H2,1-13H3,(H,60,72)(H,61,67)(H,62,68)(H,70,71)/t38-,39+,43-,44?,45+,46?,49?,50?,51-,52+/m0/s1
• InChIKey: UUSLERWSUJDNPJ-DHHXUQARSA-N
• XLogP: 8.56
• TPSA: 235.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.49
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[[4-[[3-methyl-2-(pyridin-2-yldisulfanyl)butoxy]carbonylamino]phenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[[4-[[3-methyl-2-(pyridin-2-yldisulfanyl)butoxy]carbonylamino]phenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 174200419) is (2S)-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[[4-[[3-methyl-2-(pyridin-2-yldisulfanyl)butoxy]carbonylamino]phenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[[4-[[3-methyl-2-(pyridin-2-yldisulfanyl)butoxy]carbonylamino]phenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[[4-[[3-methyl-2-(pyridin-2-yldisulfanyl)butoxy]carbonylamino]phenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)OCC(SSc2ccccn2)C(C)C)cc1)C(C)C.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[[4-[[3-methyl-2-(pyridin-2-yldisulfanyl)butoxy]carbonylamino]phenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is UUSLERWSUJDNPJ-DHHXUQARSA-N. The full InChI is InChI=1S/C58H85N7O12S2/c1-14-38(8)51(45(74-12)32-48(66)65-30-20-23-44(65)52(75-13)39(9)53(67)61-43(56(70)71)31-40-21-16-15-17-22-40)63(10)55(69)49(36(4)5)62-54(68)50(37(6)7)64(11)58(73)77-33-41-25-27-42(28-26-41)60-57(72)76-34-46(35(2)3)78-79-47-24-18-19-29-59-47/h15-19,21-22,24-29,35-39,43-46,49-52H,14,20,23,30-34H2,1-13H3,(H,60,72)(H,61,67)(H,62,68)(H,70,71)/t38-,39+,43-,44?,45+,46?,49?,50?,51-,52+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[[4-[[3-methyl-2-(pyridin-2-yldisulfanyl)butoxy]carbonylamino]phenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[[4-[[3-methyl-2-(pyridin-2-yldisulfanyl)butoxy]carbonylamino]phenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1136.49 g/mol, XLogP of 8.56, 30 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[[4-[[3-methyl-2-(pyridin-2-yldisulfanyl)butoxy]carbonylamino]phenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 174200419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).