(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C50H78N6O11S — CID 134199543

About (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 134199543) has the molecular formula C50H78N6O11S and a molecular weight of 971.27 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 134199543
• Molecular Formula: C50H78N6O11S
• Molecular Weight: 971.27 g/mol
• Exact Mass: 970.54
• IUPAC Name: (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: C=C(C)[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(SC)C1=O
• InChI: InChI=1S/C50H78N6O11S/c1-13-32(6)44(37(66-10)28-40(58)55-26-20-23-36(55)45(67-11)33(7)46(60)51-35(50(64)65)27-34-21-16-14-17-22-34)54(9)49(63)42(30(2)3)52-47(61)43(31(4)5)53(8)39(57)24-18-15-19-25-56-41(59)29-38(68-12)48(56)62/h14,16-17,21-22,30,32-33,35-38,42-45H,4,13,15,18-20,23-29H2,1-3,5-12H3,(H,51,60)(H,52,61)(H,64,65)/t32-,33+,35-,36-,37+,38?,42-,43-,44-,45+/m0/s1
• InChIKey: MPUXTTGCJNCCKA-OQJDXQEFSA-N
• XLogP: 4.31
• TPSA: 212.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.27
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 134199543) is (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]but-3-enoyl]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-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is C=C(C)[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(SC)C1=O.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is MPUXTTGCJNCCKA-OQJDXQEFSA-N. The full InChI is InChI=1S/C50H78N6O11S/c1-13-32(6)44(37(66-10)28-40(58)55-26-20-23-36(55)45(67-11)33(7)46(60)51-35(50(64)65)27-34-21-16-14-17-22-34)54(9)49(63)42(30(2)3)52-47(61)43(31(4)5)53(8)39(57)24-18-15-19-25-56-41(59)29-38(68-12)48(56)62/h14,16-17,21-22,30,32-33,35-38,42-45H,4,13,15,18-20,23-29H2,1-3,5-12H3,(H,51,60)(H,52,61)(H,64,65)/t32-,33+,35-,36-,37+,38?,42-,43-,44-,45+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 971.27 g/mol, XLogP of 4.31, 28 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 134199543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).