(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-(2-methylsulfanylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C54H88N6O11S — CID 163769216

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-(2-methylsulfanylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]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-(2-methylsulfanylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 163769216) has the molecular formula C54H88N6O11S and a molecular weight of 1029.40 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-(2-methylsulfanylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]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-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(2-methylsulfanylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 163769216
• Molecular Formula: C54H88N6O11S
• Molecular Weight: 1029.40 g/mol
• Exact Mass: 1028.62
• 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-(2-methylsulfanylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]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)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(C(C)(CC)SC)C1=O)C(C)C
• InChI: InChI=1S/C54H88N6O11S/c1-15-35(7)47(41(70-12)32-44(63)59-29-23-26-40(59)48(71-13)36(8)49(64)55-39(53(68)69)30-37-24-19-17-20-25-37)58(11)52(67)45(33(3)4)56-50(65)46(34(5)6)57(10)42(61)27-21-18-22-28-60-43(62)31-38(51(60)66)54(9,16-2)72-14/h17,19-20,24-25,33-36,38-41,45-48H,15-16,18,21-23,26-32H2,1-14H3,(H,55,64)(H,56,65)(H,68,69)/t35-,36+,38?,39-,40-,41+,45-,46-,47-,48+,54?/m0/s1
• InChIKey: MEYZKMKHXDRKNY-VYBJBHRMSA-N
• XLogP: 5.81
• TPSA: 212.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.40
LogP ≤ 5	5.81
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': '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-(2-methylsulfanylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]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-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(2-methylsulfanylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 163769216) 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-(2-methylsulfanylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]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-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(2-methylsulfanylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]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-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(2-methylsulfanylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]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)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(C(C)(CC)SC)C1=O)C(C)C.

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-(2-methylsulfanylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is MEYZKMKHXDRKNY-VYBJBHRMSA-N. The full InChI is InChI=1S/C54H88N6O11S/c1-15-35(7)47(41(70-12)32-44(63)59-29-23-26-40(59)48(71-13)36(8)49(64)55-39(53(68)69)30-37-24-19-17-20-25-37)58(11)52(67)45(33(3)4)56-50(65)46(34(5)6)57(10)42(61)27-21-18-22-28-60-43(62)31-38(51(60)66)54(9,16-2)72-14/h17,19-20,24-25,33-36,38-41,45-48H,15-16,18,21-23,26-32H2,1-14H3,(H,55,64)(H,56,65)(H,68,69)/t35-,36+,38?,39-,40-,41+,45-,46-,47-,48+,54?/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-(2-methylsulfanylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]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-(2-methylsulfanylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1029.40 g/mol, XLogP of 5.81, 30 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-(2-methylsulfanylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 163769216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).