[(2S,3S)-2-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

C43H51N7O8 — CID 58473989

About [(2S,3S)-2-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

[(2S,3S)-2-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (PubChem CID 58473989) has the molecular formula C43H51N7O8 and a molecular weight of 793.92 g/mol. Its IUPAC name is [(2S,3S)-2-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S)-2-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
• PubChem CID: 58473989
• Molecular Formula: C43H51N7O8
• Molecular Weight: 793.92 g/mol
• Exact Mass: 793.38
• IUPAC Name: [(2S,3S)-2-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
• SMILES: NC(N)=NCCC[C@H](CC(=O)[C@@H]1[C@@H](OC(=O)N2CCCCC2)CCN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C43H51N7O8/c44-41(45)46-23-12-17-31(38(52)39-47-32-18-8-9-19-35(32)57-39)27-34(51)37-36(58-43(55)49-24-10-3-11-25-49)22-26-50(37)40(53)33(21-20-29-13-4-1-5-14-29)48-42(54)56-28-30-15-6-2-7-16-30/h1-2,4-9,13-16,18-19,31,33,36-37H,3,10-12,17,20-28H2,(H,48,54)(H4,44,45,46)/t31-,33-,36+,37-/m1/s1
• InChIKey: LABUJVVBPPZXPG-HAHILMMGSA-N
• XLogP: 5.16
• TPSA: 212.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.92
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 [(2S,3S)-2-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The IUPAC name of [(2S,3S)-2-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (CID 58473989) is [(2S,3S)-2-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate.

What is the SMILES notation for [(2S,3S)-2-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The canonical SMILES for [(2S,3S)-2-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is NC(N)=NCCC[C@H](CC(=O)[C@@H]1[C@@H](OC(=O)N2CCCCC2)CCN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1.

What is the InChIKey of [(2S,3S)-2-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The InChIKey is LABUJVVBPPZXPG-HAHILMMGSA-N. The full InChI is InChI=1S/C43H51N7O8/c44-41(45)46-23-12-17-31(38(52)39-47-32-18-8-9-19-35(32)57-39)27-34(51)37-36(58-43(55)49-24-10-3-11-25-49)22-26-50(37)40(53)33(21-20-29-13-4-1-5-14-29)48-42(54)56-28-30-15-6-2-7-16-30/h1-2,4-9,13-16,18-19,31,33,36-37H,3,10-12,17,20-28H2,(H,48,54)(H4,44,45,46)/t31-,33-,36+,37-/m1/s1.

What are the key properties of [(2S,3S)-2-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

[(2S,3S)-2-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate has a molecular weight of 793.92 g/mol, XLogP of 5.16, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-2-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is sourced from PubChem (CID 58473989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).