4-[[2-[[2-[[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C51H88F3N13O15 — CID 11412224

About 4-[[2-[[2-[[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

4-[[2-[[2-[[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 11412224) has the molecular formula C51H88F3N13O15 and a molecular weight of 1180.33 g/mol. Its IUPAC name is 4-[[2-[[2-[[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 11412224
• Molecular Formula: C51H88F3N13O15
• Molecular Weight: 1180.33 g/mol
• Exact Mass: 1179.65
• IUPAC Name: 4-[[2-[[2-[[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC)[C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN(C)C(=O)CCC(=O)O)C(C)C)[C@@H](C)CC)[C@@H](C)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C49H87N13O13.C2HF3O2/c1-12-18-32(43(70)57-39(28(7)13-2)45(72)55-31(19-16-23-53-49(50)51)47(74)62-24-17-20-33(62)42(69)52-15-4)61(11)48(75)41(30(9)63)59-46(73)40(29(8)14-3)58-44(71)38(27(5)6)56-34(64)25-54-35(65)26-60(10)36(66)21-22-37(67)68;3-2(4,5)1(6)7/h27-33,38-41,63H,12-26H2,1-11H3,(H,52,69)(H,54,65)(H,55,72)(H,56,64)(H,57,70)(H,58,71)(H,59,73)(H,67,68)(H4,50,51,53);(H,6,7)/t28-,29-,30+,31-,32-,33-,38-,39-,40+,41-;/m0./s1
• InChIKey: ZENDHBUBRGZUGC-VOESQWKCSA-N
• XLogP: -1.58
• TPSA: 423.86 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.33
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[2-[[2-[[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 11412224) is 4-[[2-[[2-[[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[2-[[2-[[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[2-[[2-[[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC)[C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN(C)C(=O)CCC(=O)O)C(C)C)[C@@H](C)CC)[C@@H](C)O.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[2-[[2-[[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ZENDHBUBRGZUGC-VOESQWKCSA-N. The full InChI is InChI=1S/C49H87N13O13.C2HF3O2/c1-12-18-32(43(70)57-39(28(7)13-2)45(72)55-31(19-16-23-53-49(50)51)47(74)62-24-17-20-33(62)42(69)52-15-4)61(11)48(75)41(30(9)63)59-46(73)40(29(8)14-3)58-44(71)38(27(5)6)56-34(64)25-54-35(65)26-60(10)36(66)21-22-37(67)68;3-2(4,5)1(6)7/h27-33,38-41,63H,12-26H2,1-11H3,(H,52,69)(H,54,65)(H,55,72)(H,56,64)(H,57,70)(H,58,71)(H,59,73)(H,67,68)(H4,50,51,53);(H,6,7)/t28-,29-,30+,31-,32-,33-,38-,39-,40+,41-;/m0./s1.

What are the key properties of 4-[[2-[[2-[[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

4-[[2-[[2-[[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1180.33 g/mol, XLogP of -1.58, 33 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11412224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).