2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbut-2-enoic acid

C60H92N8O11 — CID 10079859

About 2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbut-2-enoic acid

2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbut-2-enoic acid (PubChem CID 10079859) has the molecular formula C60H92N8O11 and a molecular weight of 1101.44 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbut-2-enoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbut-2-enoic acid
• PubChem CID: 10079859
• Molecular Formula: C60H92N8O11
• Molecular Weight: 1101.44 g/mol
• Exact Mass: 1100.69
• IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbut-2-enoic acid
• SMILES: CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N(C)C(=O)C(O)[C@@H](C)CC)C(=O)N(C)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N(C)C(C(=O)O)=C(C)C)C(C)C
• InChI: InChI=1S/C60H92N8O11/c1-17-39(11)47(58(76)65(14)48(36(5)6)53(71)61-43(32-35(3)4)56(74)67(16)50(38(9)10)60(78)79)63-52(70)45-30-25-31-68(45)57(75)46(34-42-28-23-20-24-29-42)64(13)55(73)44(33-41-26-21-19-22-27-41)62-54(72)49(37(7)8)66(15)59(77)51(69)40(12)18-2/h19-24,26-29,35-37,39-40,43-49,51,69H,17-18,25,30-34H2,1-16H3,(H,61,71)(H,62,72)(H,63,70)(H,78,79)/t39-,40+,43+,44+,45+,46+,47+,48+,49+,51?/m1/s1
• InChIKey: CVQDSRFFLSCONM-LVPDVVSCSA-N
• XLogP: 5.05
• TPSA: 246.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.44
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbut-2-enoic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbut-2-enoic acid (CID 10079859) is 2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbut-2-enoic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbut-2-enoic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbut-2-enoic acid is CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N(C)C(=O)C(O)[C@@H](C)CC)C(=O)N(C)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N(C)C(C(=O)O)=C(C)C)C(C)C.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbut-2-enoic acid?

The InChIKey is CVQDSRFFLSCONM-LVPDVVSCSA-N. The full InChI is InChI=1S/C60H92N8O11/c1-17-39(11)47(58(76)65(14)48(36(5)6)53(71)61-43(32-35(3)4)56(74)67(16)50(38(9)10)60(78)79)63-52(70)45-30-25-31-68(45)57(75)46(34-42-28-23-20-24-29-42)64(13)55(73)44(33-41-26-21-19-22-27-41)62-54(72)49(37(7)8)66(15)59(77)51(69)40(12)18-2/h19-24,26-29,35-37,39-40,43-49,51,69H,17-18,25,30-34H2,1-16H3,(H,61,71)(H,62,72)(H,63,70)(H,78,79)/t39-,40+,43+,44+,45+,46+,47+,48+,49+,51?/m1/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbut-2-enoic acid?

2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbut-2-enoic acid has a molecular weight of 1101.44 g/mol, XLogP of 5.05, 28 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 10079859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).