benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C32H49FN10O7 — CID 129275051

About benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129275051) has the molecular formula C32H49FN10O7 and a molecular weight of 704.81 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129275051
• Molecular Formula: C32H49FN10O7
• Molecular Weight: 704.81 g/mol
• Exact Mass: 704.38
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)CF
• InChI: InChI=1S/C32H49FN10O7/c1-19(2)25(42-32(49)50-18-20-9-4-3-5-10-20)28(47)41-22(12-7-15-39-31(36)37)29(48)43-16-8-13-23(43)27(46)40-21(26(45)24(44)17-33)11-6-14-38-30(34)35/h3-5,9-10,19,21-23,25H,6-8,11-18H2,1-2H3,(H,40,46)(H,41,47)(H,42,49)(H4,34,35,38)(H4,36,37,39)/t21-,22-,23-,25-/m0/s1
• InChIKey: VQAZXPNPRAFEES-LCXINAFSSA-N
• XLogP: -0.89
• TPSA: 279.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.81
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129275051) is benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)CF.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VQAZXPNPRAFEES-LCXINAFSSA-N. The full InChI is InChI=1S/C32H49FN10O7/c1-19(2)25(42-32(49)50-18-20-9-4-3-5-10-20)28(47)41-22(12-7-15-39-31(36)37)29(48)43-16-8-13-23(43)27(46)40-21(26(45)24(44)17-33)11-6-14-38-30(34)35/h3-5,9-10,19,21-23,25H,6-8,11-18H2,1-2H3,(H,40,46)(H,41,47)(H,42,49)(H4,34,35,38)(H4,36,37,39)/t21-,22-,23-,25-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 704.81 g/mol, XLogP of -0.89, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129275051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).