(E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]butanoylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide

C63H115N11O12 — CID 167061925

About (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]butanoylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide

(E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]butanoylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide (PubChem CID 167061925) has the molecular formula C63H115N11O12 and a molecular weight of 1218.68 g/mol. Its IUPAC name is (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]butanoylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide.

Molecular Properties

• Compound Name: (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]butanoylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide
• PubChem CID: 167061925
• Molecular Formula: C63H115N11O12
• Molecular Weight: 1218.68 g/mol
• Exact Mass: 1217.87
• IUPAC Name: (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]butanoylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide
• SMILES: C/C=C/C[C@@H](C)[C@H](O)C(C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](C(N)=O)C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)C(CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)C(C)C
• InChI: InChI=1S/C63H115N11O12/c1-26-29-30-41(16)53(76)52(57(80)67-45(28-3)60(83)68(19)34-49(75)72(23)50(39(12)13)54(64)77)74(25)63(86)51(40(14)15)73(24)62(85)48(33-37(8)9)71(22)61(84)47(32-36(6)7)70(21)59(82)43(18)65-55(78)44(27-2)66-56(79)46(31-35(4)5)69(20)58(81)42(17)38(10)11/h26,29,35-48,50-53,76H,27-28,30-34H2,1-25H3,(H2,64,77)(H,65,78)(H,66,79)(H,67,80)/b29-26+/t41-,42-,43+,44?,45-,46+,47-,48-,50+,51+,52?,53+/m1/s1
• InChIKey: MDGYANUHJUWQOJ-WILPMILZSA-N
• XLogP: 3.89
• TPSA: 292.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1218.68
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]butanoylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide (CID 167061925) is (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]butanoylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide.

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

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

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

The InChIKey is MDGYANUHJUWQOJ-WILPMILZSA-N. The full InChI is InChI=1S/C63H115N11O12/c1-26-29-30-41(16)53(76)52(57(80)67-45(28-3)60(83)68(19)34-49(75)72(23)50(39(12)13)54(64)77)74(25)63(86)51(40(14)15)73(24)62(85)48(33-37(8)9)71(22)61(84)47(32-36(6)7)70(21)59(82)43(18)65-55(78)44(27-2)66-56(79)46(31-35(4)5)69(20)58(81)42(17)38(10)11/h26,29,35-48,50-53,76H,27-28,30-34H2,1-25H3,(H2,64,77)(H,65,78)(H,66,79)(H,67,80)/b29-26+/t41-,42-,43+,44?,45-,46+,47-,48-,50+,51+,52?,53+/m1/s1.

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

(E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]butanoylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide has a molecular weight of 1218.68 g/mol, XLogP of 3.89, 36 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]butanoylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide is sourced from PubChem (CID 167061925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).