(E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[formyl(methyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-4-methyl-N-[(2S)-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]non-6-enamide

C62H111N11O12 — CID 73354515

About (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[formyl(methyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-4-methyl-N-[(2S)-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]non-6-enamide

(E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[formyl(methyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-4-methyl-N-[(2S)-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]non-6-enamide (PubChem CID 73354515) has the molecular formula C62H111N11O12 and a molecular weight of 1202.63 g/mol. Its IUPAC name is (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[formyl(methyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-4-methyl-N-[(2S)-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]non-6-enamide.

Molecular Properties

• Compound Name: (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[formyl(methyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-4-methyl-N-[(2S)-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]non-6-enamide
• PubChem CID: 73354515
• Molecular Formula: C62H111N11O12
• Molecular Weight: 1202.63 g/mol
• Exact Mass: 1201.84
• IUPAC Name: (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[formyl(methyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-4-methyl-N-[(2S)-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]non-6-enamide
• SMILES: CC/C=C/C[C@@H](C)[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C=O)C(C)C)C(C)C)C(=O)N[C@@H](CC)C(=O)N1CCC[C@@H]1C
• InChI: InChI=1S/C62H111N11O12/c1-21-23-24-26-40(15)52(75)51(60(83)65-44(22-2)62(85)73-28-25-27-41(73)16)70-59(82)50(39(13)14)69-57(80)48(32-37(9)10)72(20)61(84)46(30-35(5)6)67-54(77)43(18)63-53(76)42(17)64-55(78)45(29-34(3)4)66-58(81)49(38(11)12)68-56(79)47(31-36(7)8)71(19)33-74/h23-24,33-52,75H,21-22,25-32H2,1-20H3,(H,63,76)(H,64,78)(H,65,83)(H,66,81)(H,67,77)(H,68,79)(H,69,80)(H,70,82)/b24-23+/t40-,41+,42+,43-,44+,45-,46+,47-,48+,49-,50+,51+,52-/m1/s1
• InChIKey: QEZQYLMWZKPKLK-AGBNYYFQSA-N
• XLogP: 3.46
• TPSA: 313.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.63
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[formyl(methyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-4-methyl-N-[(2S)-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]non-6-enamide?

The IUPAC name of (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[formyl(methyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-4-methyl-N-[(2S)-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]non-6-enamide (CID 73354515) is (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[formyl(methyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-4-methyl-N-[(2S)-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]non-6-enamide.

What is the SMILES notation for (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[formyl(methyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-4-methyl-N-[(2S)-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]non-6-enamide?

The canonical SMILES for (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[formyl(methyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-4-methyl-N-[(2S)-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]non-6-enamide is CC/C=C/C[C@@H](C)[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C=O)C(C)C)C(C)C)C(=O)N[C@@H](CC)C(=O)N1CCC[C@@H]1C.

What is the InChIKey of (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[formyl(methyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-4-methyl-N-[(2S)-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]non-6-enamide?

The InChIKey is QEZQYLMWZKPKLK-AGBNYYFQSA-N. The full InChI is InChI=1S/C62H111N11O12/c1-21-23-24-26-40(15)52(75)51(60(83)65-44(22-2)62(85)73-28-25-27-41(73)16)70-59(82)50(39(13)14)69-57(80)48(32-37(9)10)72(20)61(84)46(30-35(5)6)67-54(77)43(18)63-53(76)42(17)64-55(78)45(29-34(3)4)66-58(81)49(38(11)12)68-56(79)47(31-36(7)8)71(19)33-74/h23-24,33-52,75H,21-22,25-32H2,1-20H3,(H,63,76)(H,64,78)(H,65,83)(H,66,81)(H,67,77)(H,68,79)(H,69,80)(H,70,82)/b24-23+/t40-,41+,42+,43-,44+,45-,46+,47-,48+,49-,50+,51+,52-/m1/s1.

What are the key properties of (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[formyl(methyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-4-methyl-N-[(2S)-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]non-6-enamide?

(E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[formyl(methyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-4-methyl-N-[(2S)-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]non-6-enamide has a molecular weight of 1202.63 g/mol, XLogP of 3.46, 37 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[formyl(methyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-4-methyl-N-[(2S)-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]non-6-enamide is sourced from PubChem (CID 73354515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).