[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

C41H54N6O8 — CID 59013182

About [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (PubChem CID 59013182) has the molecular formula C41H54N6O8 and a molecular weight of 758.92 g/mol. Its IUPAC name is [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
• PubChem CID: 59013182
• Molecular Formula: C41H54N6O8
• Molecular Weight: 758.92 g/mol
• Exact Mass: 758.40
• IUPAC Name: [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
• SMILES: NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C41H54N6O8/c42-21-11-10-19-32(36(48)38-44-31-18-8-9-20-35(31)55-38)43-37(49)34-25-30(54-41(52)46-22-12-3-13-23-46)26-47(34)39(50)33(24-28-14-4-1-5-15-28)45-40(51)53-27-29-16-6-2-7-17-29/h2,6-9,16-18,20,28,30,32-34H,1,3-5,10-15,19,21-27,42H2,(H,43,49)(H,45,51)/t30-,32+,33-,34+/m1/s1
• InChIKey: IZOTVXXRRRJHOY-SCXNRCNLSA-N
• XLogP: 5.48
• TPSA: 186.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.92
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The IUPAC name of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (CID 59013182) is [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The canonical SMILES for [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1.

What is the InChIKey of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The InChIKey is IZOTVXXRRRJHOY-SCXNRCNLSA-N. The full InChI is InChI=1S/C41H54N6O8/c42-21-11-10-19-32(36(48)38-44-31-18-8-9-20-35(31)55-38)43-37(49)34-25-30(54-41(52)46-22-12-3-13-23-46)26-47(34)39(50)33(24-28-14-4-1-5-15-28)45-40(51)53-27-29-16-6-2-7-17-29/h2,6-9,16-18,20,28,30,32-34H,1,3-5,10-15,19,21-27,42H2,(H,43,49)(H,45,51)/t30-,32+,33-,34+/m1/s1.

What are the key properties of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate has a molecular weight of 758.92 g/mol, XLogP of 5.48, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is sourced from PubChem (CID 59013182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).