methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]phenyl]ethyl]amino]butanoyl]amino]pentanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate

C61H95N7O11 — CID 130428881

About methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]phenyl]ethyl]amino]butanoyl]amino]pentanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]phenyl]ethyl]amino]butanoyl]amino]pentanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 130428881) has the molecular formula C61H95N7O11 and a molecular weight of 1102.47 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]phenyl]ethyl]amino]butanoyl]amino]pentanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]phenyl]ethyl]amino]butanoyl]amino]pentanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 130428881
• Molecular Formula: C61H95N7O11
• Molecular Weight: 1102.47 g/mol
• Exact Mass: 1101.71
• IUPAC Name: methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]phenyl]ethyl]amino]butanoyl]amino]pentanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• 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)OC)OC)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)CCc1ccc(N(C)C(=O)CCCCCN2C(=O)CC(C)C2=O)cc1
• InChI: InChI=1S/C61H95N7O11/c1-15-41(6)55(50(77-12)38-53(71)67-33-22-25-49(67)56(78-13)43(8)57(72)63-48(61(76)79-14)37-45-23-18-16-19-24-45)66(11)60(75)47(35-39(2)3)62-58(73)54(40(4)5)64(9)34-31-44-27-29-46(30-28-44)65(10)51(69)26-20-17-21-32-68-52(70)36-42(7)59(68)74/h16,18-19,23-24,27-30,39-43,47-50,54-56H,15,17,20-22,25-26,31-38H2,1-14H3,(H,62,73)(H,63,72)/t41-,42?,43+,47-,48-,49-,50+,54-,55-,56+/m0/s1
• InChIKey: LERKMPRBELUDPP-CHFHSEMJSA-N
• XLogP: 6.46
• TPSA: 204.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.47
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]phenyl]ethyl]amino]butanoyl]amino]pentanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]phenyl]ethyl]amino]butanoyl]amino]pentanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 130428881) is methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]phenyl]ethyl]amino]butanoyl]amino]pentanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]phenyl]ethyl]amino]butanoyl]amino]pentanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]phenyl]ethyl]amino]butanoyl]amino]pentanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate 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)OC)OC)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)CCc1ccc(N(C)C(=O)CCCCCN2C(=O)CC(C)C2=O)cc1.

What is the InChIKey of methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]phenyl]ethyl]amino]butanoyl]amino]pentanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is LERKMPRBELUDPP-CHFHSEMJSA-N. The full InChI is InChI=1S/C61H95N7O11/c1-15-41(6)55(50(77-12)38-53(71)67-33-22-25-49(67)56(78-13)43(8)57(72)63-48(61(76)79-14)37-45-23-18-16-19-24-45)66(11)60(75)47(35-39(2)3)62-58(73)54(40(4)5)64(9)34-31-44-27-29-46(30-28-44)65(10)51(69)26-20-17-21-32-68-52(70)36-42(7)59(68)74/h16,18-19,23-24,27-30,39-43,47-50,54-56H,15,17,20-22,25-26,31-38H2,1-14H3,(H,62,73)(H,63,72)/t41-,42?,43+,47-,48-,49-,50+,54-,55-,56+/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]phenyl]ethyl]amino]butanoyl]amino]pentanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]phenyl]ethyl]amino]butanoyl]amino]pentanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 1102.47 g/mol, XLogP of 6.46, 32 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]phenyl]ethyl]amino]butanoyl]amino]pentanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 130428881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).