[(3R,5S)-5-[(3R)-4-(1,3-benzoxazol-2-yl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]-4-oxobutanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

C47H51N7O8 — CID 58474000

About [(3R,5S)-5-[(3R)-4-(1,3-benzoxazol-2-yl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]-4-oxobutanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

[(3R,5S)-5-[(3R)-4-(1,3-benzoxazol-2-yl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]-4-oxobutanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (PubChem CID 58474000) has the molecular formula C47H51N7O8 and a molecular weight of 841.97 g/mol. Its IUPAC name is [(3R,5S)-5-[(3R)-4-(1,3-benzoxazol-2-yl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]-4-oxobutanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[(3R)-4-(1,3-benzoxazol-2-yl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]-4-oxobutanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
• PubChem CID: 58474000
• Molecular Formula: C47H51N7O8
• Molecular Weight: 841.97 g/mol
• Exact Mass: 841.38
• IUPAC Name: [(3R,5S)-5-[(3R)-4-(1,3-benzoxazol-2-yl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]-4-oxobutanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
• SMILES: NC(N)=Nc1ccc(C[C@H](CC(=O)[C@@H]2C[C@@H](OC(=O)N3CCCCC3)CN2C(=O)[C@@H](CCc2ccccc2)NC(=O)OCc2ccccc2)C(=O)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C47H51N7O8/c48-45(49)50-35-21-18-32(19-22-35)26-34(42(56)43-51-37-16-8-9-17-41(37)62-43)27-40(55)39-28-36(61-47(59)53-24-10-3-11-25-53)29-54(39)44(57)38(23-20-31-12-4-1-5-13-31)52-46(58)60-30-33-14-6-2-7-15-33/h1-2,4-9,12-19,21-22,34,36,38-39H,3,10-11,20,23-30H2,(H,52,58)(H4,48,49,50)/t34-,36-,38-,39+/m1/s1
• InChIKey: JSURQRSMURUPSB-QQBZLAHMSA-N
• XLogP: 6.25
• TPSA: 212.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.97
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[(3R)-4-(1,3-benzoxazol-2-yl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]-4-oxobutanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The IUPAC name of [(3R,5S)-5-[(3R)-4-(1,3-benzoxazol-2-yl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]-4-oxobutanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (CID 58474000) is [(3R,5S)-5-[(3R)-4-(1,3-benzoxazol-2-yl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]-4-oxobutanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[(3R)-4-(1,3-benzoxazol-2-yl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]-4-oxobutanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The canonical SMILES for [(3R,5S)-5-[(3R)-4-(1,3-benzoxazol-2-yl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]-4-oxobutanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is NC(N)=Nc1ccc(C[C@H](CC(=O)[C@@H]2C[C@@H](OC(=O)N3CCCCC3)CN2C(=O)[C@@H](CCc2ccccc2)NC(=O)OCc2ccccc2)C(=O)c2nc3ccccc3o2)cc1.

What is the InChIKey of [(3R,5S)-5-[(3R)-4-(1,3-benzoxazol-2-yl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]-4-oxobutanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The InChIKey is JSURQRSMURUPSB-QQBZLAHMSA-N. The full InChI is InChI=1S/C47H51N7O8/c48-45(49)50-35-21-18-32(19-22-35)26-34(42(56)43-51-37-16-8-9-17-41(37)62-43)27-40(55)39-28-36(61-47(59)53-24-10-3-11-25-53)29-54(39)44(57)38(23-20-31-12-4-1-5-13-31)52-46(58)60-30-33-14-6-2-7-15-33/h1-2,4-9,12-19,21-22,34,36,38-39H,3,10-11,20,23-30H2,(H,52,58)(H4,48,49,50)/t34-,36-,38-,39+/m1/s1.

What are the key properties of [(3R,5S)-5-[(3R)-4-(1,3-benzoxazol-2-yl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]-4-oxobutanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

[(3R,5S)-5-[(3R)-4-(1,3-benzoxazol-2-yl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]-4-oxobutanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate has a molecular weight of 841.97 g/mol, XLogP of 6.25, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[(3R)-4-(1,3-benzoxazol-2-yl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]-4-oxobutanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is sourced from PubChem (CID 58474000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).