benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C33H51FN6O6 — CID 161232318

About benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 161232318) has the molecular formula C33H51FN6O6 and a molecular weight of 646.81 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 161232318
• Molecular Formula: C33H51FN6O6
• Molecular Weight: 646.81 g/mol
• Exact Mass: 646.39
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)C(C(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF)C(C)C
• InChI: InChI=1S/C33H51FN6O6/c1-21(2)17-25(38-33(45)46-20-23-11-7-6-8-12-23)30(43)39(5)29(22(3)4)31(44)40-16-10-14-26(40)27(41)18-24(28(42)19-34)13-9-15-37-32(35)36/h6-8,11-12,21-22,24-26,29H,9-10,13-20H2,1-5H3,(H,38,45)(H4,35,36,37)/t24-,25+,26+,29?/m1/s1
• InChIKey: ZHUITONQCFJIRY-LFGSSBGUSA-N
• XLogP: 2.97
• TPSA: 177.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 161232318) is benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)C(C(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF)C(C)C.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is ZHUITONQCFJIRY-LFGSSBGUSA-N. The full InChI is InChI=1S/C33H51FN6O6/c1-21(2)17-25(38-33(45)46-20-23-11-7-6-8-12-23)30(43)39(5)29(22(3)4)31(44)40-16-10-14-26(40)27(41)18-24(28(42)19-34)13-9-15-37-32(35)36/h6-8,11-12,21-22,24-26,29H,9-10,13-20H2,1-5H3,(H,38,45)(H4,35,36,37)/t24-,25+,26+,29?/m1/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 646.81 g/mol, XLogP of 2.97, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 161232318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).