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

C60H109N11O12 — CID 154954370

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

(E,3S,4R)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-2-formyl-3-methylbutyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide (PubChem CID 154954370) has the molecular formula C60H109N11O12 and a molecular weight of 1176.60 g/mol. Its IUPAC name is (E,3S,4R)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-2-formyl-3-methylbutyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide.

Molecular Properties

• Compound Name: (E,3S,4R)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-2-formyl-3-methylbutyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide
• PubChem CID: 154954370
• Molecular Formula: C60H109N11O12
• Molecular Weight: 1176.60 g/mol
• Exact Mass: 1175.83
• IUPAC Name: (E,3S,4R)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-2-formyl-3-methylbutyl]-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)CC(C=O)(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](C)N(C)C(=O)[C@@H](C)C(C)C
• InChI: InChI=1S/C60H109N11O12/c1-24-26-27-40(13)51(75)50(54(78)63-44(25-2)57(81)66(18)32-49(74)65(17)31-48(61)73)67(19)33-60(34-72,39(11)12)71(23)59(83)47(30-37(7)8)70(22)58(82)46(29-36(5)6)69(21)56(80)42(15)62-53(77)45(28-35(3)4)64-52(76)43(16)68(20)55(79)41(14)38(9)10/h24,26,34-47,50-51,75H,25,27-33H2,1-23H3,(H2,61,73)(H,62,77)(H,63,78)(H,64,76)/b26-24+/t40-,41+,42+,43+,44-,45?,46-,47-,50?,51+,60?/m1/s1
• InChIKey: LNZNGIUPTFWDML-SDLQUVRKSA-N
• XLogP: 2.52
• TPSA: 292.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1176.60
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E,3S,4R)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-2-formyl-3-methylbutyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide (CID 154954370) is (E,3S,4R)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-2-formyl-3-methylbutyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide.

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

The canonical SMILES for (E,3S,4R)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-2-formyl-3-methylbutyl]-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)CC(C=O)(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](C)N(C)C(=O)[C@@H](C)C(C)C.

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

The InChIKey is LNZNGIUPTFWDML-SDLQUVRKSA-N. The full InChI is InChI=1S/C60H109N11O12/c1-24-26-27-40(13)51(75)50(54(78)63-44(25-2)57(81)66(18)32-49(74)65(17)31-48(61)73)67(19)33-60(34-72,39(11)12)71(23)59(83)47(30-37(7)8)70(22)58(82)46(29-36(5)6)69(21)56(80)42(15)62-53(77)45(28-35(3)4)64-52(76)43(16)68(20)55(79)41(14)38(9)10/h24,26,34-47,50-51,75H,25,27-33H2,1-23H3,(H2,61,73)(H,62,77)(H,63,78)(H,64,76)/b26-24+/t40-,41+,42+,43+,44-,45?,46-,47-,50?,51+,60?/m1/s1.

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

(E,3S,4R)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-2-formyl-3-methylbutyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide has a molecular weight of 1176.60 g/mol, XLogP of 2.52, 36 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3S,4R)-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-2-formyl-3-methylbutyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide is sourced from PubChem (CID 154954370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).