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

C66H121N11O12 — CID 135291245

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

(Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide (PubChem CID 135291245) has the molecular formula C66H121N11O12 and a molecular weight of 1260.76 g/mol. Its IUPAC name is (Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide.

Molecular Properties

• Compound Name: (Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide
• PubChem CID: 135291245
• Molecular Formula: C66H121N11O12
• Molecular Weight: 1260.76 g/mol
• Exact Mass: 1259.92
• IUPAC Name: (Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]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](CC(C)C)C(N)=O)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@@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)C(C)C
• InChI: InChI=1S/C66H121N11O12/c1-27-29-30-44(17)56(79)55(60(83)69-47(28-2)63(86)71(20)36-53(78)72(21)49(57(67)80)32-38(5)6)77(26)66(89)54(43(15)16)76(25)65(88)52(35-41(11)12)75(24)64(87)51(34-40(9)10)74(23)62(85)46(19)68-58(81)48(31-37(3)4)70-59(82)50(33-39(7)8)73(22)61(84)45(18)42(13)14/h27,29,37-52,54-56,79H,28,30-36H2,1-26H3,(H2,67,80)(H,68,81)(H,69,83)(H,70,82)/b29-27-/t44-,45+,46+,47+,48-,49+,50+,51-,52-,54+,55?,56+/m1/s1
• InChIKey: FOWOHBVLUKFBQL-QXRDOAEOSA-N
• XLogP: 4.92
• TPSA: 292.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1260.76
LogP ≤ 5	4.92
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 (Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide?

The IUPAC name of (Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide (CID 135291245) is (Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide.

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

The canonical SMILES for (Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]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](CC(C)C)C(N)=O)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@@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)C(C)C.

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

The InChIKey is FOWOHBVLUKFBQL-QXRDOAEOSA-N. The full InChI is InChI=1S/C66H121N11O12/c1-27-29-30-44(17)56(79)55(60(83)69-47(28-2)63(86)71(20)36-53(78)72(21)49(57(67)80)32-38(5)6)77(26)66(89)54(43(15)16)76(25)65(88)52(35-41(11)12)75(24)64(87)51(34-40(9)10)74(23)62(85)46(19)68-58(81)48(31-37(3)4)70-59(82)50(33-39(7)8)73(22)61(84)45(18)42(13)14/h27,29,37-52,54-56,79H,28,30-36H2,1-26H3,(H2,67,80)(H,68,81)(H,69,83)(H,70,82)/b29-27-/t44-,45+,46+,47+,48-,49+,50+,51-,52-,54+,55?,56+/m1/s1.

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

(Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide has a molecular weight of 1260.76 g/mol, XLogP of 4.92, 38 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide is sourced from PubChem (CID 135291245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).