(Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-3-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-[[(2R)-2,4-dimethylpentanoyl]-methylamino]propanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide

C61H111N11O12 — CID 135291223

About (Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-3-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-[[(2R)-2,4-dimethylpentanoyl]-methylamino]propanoyl]amino]propanoyl]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-3-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-[[(2R)-2,4-dimethylpentanoyl]-methylamino]propanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide (PubChem CID 135291223) has the molecular formula C61H111N11O12 and a molecular weight of 1190.62 g/mol. Its IUPAC name is (Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-3-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-[[(2R)-2,4-dimethylpentanoyl]-methylamino]propanoyl]amino]propanoyl]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-3-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-[[(2R)-2,4-dimethylpentanoyl]-methylamino]propanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide
• PubChem CID: 135291223
• Molecular Formula: C61H111N11O12
• Molecular Weight: 1190.62 g/mol
• Exact Mass: 1189.84
• IUPAC Name: (Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-3-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-[[(2R)-2,4-dimethylpentanoyl]-methylamino]propanoyl]amino]propanoyl]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](C(N)=O)C(C)CC)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](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)CC(C)C
• InChI: InChI=1S/C61H111N11O12/c1-25-28-29-39(13)51(74)50(55(78)65-44(27-3)58(81)66(18)33-47(73)70(22)49(52(62)75)38(12)26-2)72(24)61(84)48(37(10)11)71(23)60(83)46(32-36(8)9)69(21)59(82)45(31-35(6)7)68(20)57(80)42(16)64-53(76)41(15)63-54(77)43(17)67(19)56(79)40(14)30-34(4)5/h25,28,34-46,48-51,74H,26-27,29-33H2,1-24H3,(H2,62,75)(H,63,77)(H,64,76)(H,65,78)/b28-25-/t38?,39-,40-,41-,42+,43+,44+,45-,46-,48+,49+,50?,51+/m1/s1
• InChIKey: HBFFGKSKNATCAE-IWGIGDDTSA-N
• XLogP: 3.26
• TPSA: 292.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1190.62
LogP ≤ 5	3.26
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-3-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-[[(2R)-2,4-dimethylpentanoyl]-methylamino]propanoyl]amino]propanoyl]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-3-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-[[(2R)-2,4-dimethylpentanoyl]-methylamino]propanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide (CID 135291223) is (Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-3-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-[[(2R)-2,4-dimethylpentanoyl]-methylamino]propanoyl]amino]propanoyl]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-3-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-[[(2R)-2,4-dimethylpentanoyl]-methylamino]propanoyl]amino]propanoyl]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-3-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-[[(2R)-2,4-dimethylpentanoyl]-methylamino]propanoyl]amino]propanoyl]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](C(N)=O)C(C)CC)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](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)CC(C)C.

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

The InChIKey is HBFFGKSKNATCAE-IWGIGDDTSA-N. The full InChI is InChI=1S/C61H111N11O12/c1-25-28-29-39(13)51(74)50(55(78)65-44(27-3)58(81)66(18)33-47(73)70(22)49(52(62)75)38(12)26-2)72(24)61(84)48(37(10)11)71(23)60(83)46(32-36(8)9)69(21)59(82)45(31-35(6)7)68(20)57(80)42(16)64-53(76)41(15)63-54(77)43(17)67(19)56(79)40(14)30-34(4)5/h25,28,34-46,48-51,74H,26-27,29-33H2,1-24H3,(H2,62,75)(H,63,77)(H,64,76)(H,65,78)/b28-25-/t38?,39-,40-,41-,42+,43+,44+,45-,46-,48+,49+,50?,51+/m1/s1.

What are the key properties of (Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-3-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-[[(2R)-2,4-dimethylpentanoyl]-methylamino]propanoyl]amino]propanoyl]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-3-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-[[(2R)-2,4-dimethylpentanoyl]-methylamino]propanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide has a molecular weight of 1190.62 g/mol, XLogP of 3.26, 35 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-3-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-[[(2R)-2,4-dimethylpentanoyl]-methylamino]propanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide is sourced from PubChem (CID 135291223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).