(E,3S,4S)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-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

C62H113N11O12 — CID 155441977

About (E,3S,4S)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-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

(E,3S,4S)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-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 155441977) has the molecular formula C62H113N11O12 and a molecular weight of 1204.65 g/mol. Its IUPAC name is (E,3S,4S)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-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: (E,3S,4S)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-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: 155441977
• Molecular Formula: C62H113N11O12
• Molecular Weight: 1204.65 g/mol
• Exact Mass: 1203.86
• IUPAC Name: (E,3S,4S)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-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)CC(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(CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)C(C)C
• InChI: InChI=1S/C62H113N11O12/c1-25-27-28-41(15)53(76)52(56(79)65-44(26-2)59(82)68(19)34-50(75)67(18)33-49(63)74)73(24)62(85)51(40(13)14)72(23)61(84)48(32-38(9)10)71(22)60(83)47(31-37(7)8)70(21)58(81)43(17)64-54(77)45(29-35(3)4)66-55(78)46(30-36(5)6)69(20)57(80)42(16)39(11)12/h25,27,35-48,51-53,76H,26,28-34H2,1-24H3,(H2,63,74)(H,64,77)(H,65,79)(H,66,78)/b27-25+/t41-,42+,43+,44+,45?,46-,47-,48-,51+,52?,53-/m0/s1
• InChIKey: XSVFQLCTXCXYQS-AUIFDMTESA-N
• XLogP: 3.50
• TPSA: 292.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1204.65
LogP ≤ 5	3.50
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,4S)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-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 (E,3S,4S)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-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 155441977) is (E,3S,4S)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-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 (E,3S,4S)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-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 (E,3S,4S)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-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)CC(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(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 (E,3S,4S)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-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 XSVFQLCTXCXYQS-AUIFDMTESA-N. The full InChI is InChI=1S/C62H113N11O12/c1-25-27-28-41(15)53(76)52(56(79)65-44(26-2)59(82)68(19)34-50(75)67(18)33-49(63)74)73(24)62(85)51(40(13)14)72(23)61(84)48(32-38(9)10)71(22)60(83)47(31-37(7)8)70(21)58(81)43(17)64-54(77)45(29-35(3)4)66-55(78)46(30-36(5)6)69(20)57(80)42(16)39(11)12/h25,27,35-48,51-53,76H,26,28-34H2,1-24H3,(H2,63,74)(H,64,77)(H,65,79)(H,66,78)/b27-25+/t41-,42+,43+,44+,45?,46-,47-,48-,51+,52?,53-/m0/s1.

What are the key properties of (E,3S,4S)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-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?

(E,3S,4S)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-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 1204.65 g/mol, XLogP of 3.50, 36 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3S,4S)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-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 155441977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).