(E,2S,3R,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[[(2R)-1-amino-5-methyl-4-methylidene-1-oxohexan-2-yl]-methylcarbamoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[2-(diethylamino)ethylsulfanyl]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]oct-6-enamide

C45H82N8O8S — CID 126593910

About (E,2S,3R,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[[(2R)-1-amino-5-methyl-4-methylidene-1-oxohexan-2-yl]-methylcarbamoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[2-(diethylamino)ethylsulfanyl]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]oct-6-enamide

(E,2S,3R,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[[(2R)-1-amino-5-methyl-4-methylidene-1-oxohexan-2-yl]-methylcarbamoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[2-(diethylamino)ethylsulfanyl]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]oct-6-enamide (PubChem CID 126593910) has the molecular formula C45H82N8O8S and a molecular weight of 895.27 g/mol. Its IUPAC name is (E,2S,3R,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[[(2R)-1-amino-5-methyl-4-methylidene-1-oxohexan-2-yl]-methylcarbamoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[2-(diethylamino)ethylsulfanyl]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]oct-6-enamide.

Molecular Properties

• Compound Name: (E,2S,3R,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[[(2R)-1-amino-5-methyl-4-methylidene-1-oxohexan-2-yl]-methylcarbamoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[2-(diethylamino)ethylsulfanyl]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]oct-6-enamide
• PubChem CID: 126593910
• Molecular Formula: C45H82N8O8S
• Molecular Weight: 895.27 g/mol
• Exact Mass: 894.60
• IUPAC Name: (E,2S,3R,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[[(2R)-1-amino-5-methyl-4-methylidene-1-oxohexan-2-yl]-methylcarbamoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[2-(diethylamino)ethylsulfanyl]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]oct-6-enamide
• SMILES: C=C(C[C@H](C(N)=O)N(C)C(=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CSCCN(CC)CC)N(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)CC(C)C)C(C)C
• InChI: InChI=1S/C45H82N8O8S/c1-17-21-22-31(11)39(55)38(51(15)36(54)25-28(5)6)42(58)47-33(18-2)43(59)49(13)35(27-62-24-23-53(19-3)20-4)44(60)52(16)37(30(9)10)41(57)48-45(61)50(14)34(40(46)56)26-32(12)29(7)8/h17,21,28-31,33-35,37-39,55H,12,18-20,22-27H2,1-11,13-16H3,(H2,46,56)(H,47,58)(H,48,57,61)/b21-17+/t31-,33+,34-,35-,37+,38+,39-/m1/s1
• InChIKey: IDYCHEPTOMHIRT-YQAHRSRHSA-N
• XLogP: 3.73
• TPSA: 206.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	895.27
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[[(2R)-1-amino-5-methyl-4-methylidene-1-oxohexan-2-yl]-methylcarbamoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[2-(diethylamino)ethylsulfanyl]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]oct-6-enamide?

The IUPAC name of (E,2S,3R,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[[(2R)-1-amino-5-methyl-4-methylidene-1-oxohexan-2-yl]-methylcarbamoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[2-(diethylamino)ethylsulfanyl]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]oct-6-enamide (CID 126593910) is (E,2S,3R,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[[(2R)-1-amino-5-methyl-4-methylidene-1-oxohexan-2-yl]-methylcarbamoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[2-(diethylamino)ethylsulfanyl]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]oct-6-enamide.

What is the SMILES notation for (E,2S,3R,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[[(2R)-1-amino-5-methyl-4-methylidene-1-oxohexan-2-yl]-methylcarbamoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[2-(diethylamino)ethylsulfanyl]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]oct-6-enamide?

The canonical SMILES for (E,2S,3R,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[[(2R)-1-amino-5-methyl-4-methylidene-1-oxohexan-2-yl]-methylcarbamoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[2-(diethylamino)ethylsulfanyl]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]oct-6-enamide is C=C(C[C@H](C(N)=O)N(C)C(=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CSCCN(CC)CC)N(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)CC(C)C)C(C)C.

What is the InChIKey of (E,2S,3R,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[[(2R)-1-amino-5-methyl-4-methylidene-1-oxohexan-2-yl]-methylcarbamoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[2-(diethylamino)ethylsulfanyl]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]oct-6-enamide?

The InChIKey is IDYCHEPTOMHIRT-YQAHRSRHSA-N. The full InChI is InChI=1S/C45H82N8O8S/c1-17-21-22-31(11)39(55)38(51(15)36(54)25-28(5)6)42(58)47-33(18-2)43(59)49(13)35(27-62-24-23-53(19-3)20-4)44(60)52(16)37(30(9)10)41(57)48-45(61)50(14)34(40(46)56)26-32(12)29(7)8/h17,21,28-31,33-35,37-39,55H,12,18-20,22-27H2,1-11,13-16H3,(H2,46,56)(H,47,58)(H,48,57,61)/b21-17+/t31-,33+,34-,35-,37+,38+,39-/m1/s1.

What are the key properties of (E,2S,3R,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[[(2R)-1-amino-5-methyl-4-methylidene-1-oxohexan-2-yl]-methylcarbamoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[2-(diethylamino)ethylsulfanyl]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]oct-6-enamide?

(E,2S,3R,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[[(2R)-1-amino-5-methyl-4-methylidene-1-oxohexan-2-yl]-methylcarbamoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[2-(diethylamino)ethylsulfanyl]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]oct-6-enamide has a molecular weight of 895.27 g/mol, XLogP of 3.73, 28 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3R,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[[(2R)-1-amino-5-methyl-4-methylidene-1-oxohexan-2-yl]-methylcarbamoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[2-(diethylamino)ethylsulfanyl]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]oct-6-enamide is sourced from PubChem (CID 126593910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).