tert-butyl (2S,4S)-4-azido-2-[[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C46H59ClFN9O7 — CID 177236823

About tert-butyl (2S,4S)-4-azido-2-[[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-azido-2-[[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 177236823) has the molecular formula C46H59ClFN9O7 and a molecular weight of 904.48 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-azido-2-[[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-azido-2-[[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 177236823
• Molecular Formula: C46H59ClFN9O7
• Molecular Weight: 904.48 g/mol
• Exact Mass: 903.42
• IUPAC Name: tert-butyl (2S,4S)-4-azido-2-[[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3cc(Cl)ccc3NC(=O)[C@@H]3C[C@H](N=[N+]=[N-])CN3C(=O)OC(C)(C)C)CC2)CC1
• InChI: InChI=1S/C46H59ClFN9O7/c1-5-62-40-13-9-12-37(48)36(40)29-55-22-24-56(25-23-55)43(59)41(51-44(60)63-30-31-10-7-6-8-11-31)32-16-19-54(20-17-32)21-18-33-26-34(47)14-15-38(33)50-42(58)39-27-35(52-53-49)28-57(39)45(61)64-46(2,3)4/h6-15,26,32,35,39,41H,5,16-25,27-30H2,1-4H3,(H,50,58)(H,51,60)/t35-,39-,41+/m0/s1
• InChIKey: HZPKOASHGUSVNX-RJCIKHRUSA-N
• XLogP: 7.40
• TPSA: 181.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.48
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-azido-2-[[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-azido-2-[[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 177236823) is tert-butyl (2S,4S)-4-azido-2-[[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-azido-2-[[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-azido-2-[[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3cc(Cl)ccc3NC(=O)[C@@H]3C[C@H](N=[N+]=[N-])CN3C(=O)OC(C)(C)C)CC2)CC1.

What is the InChIKey of tert-butyl (2S,4S)-4-azido-2-[[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is HZPKOASHGUSVNX-RJCIKHRUSA-N. The full InChI is InChI=1S/C46H59ClFN9O7/c1-5-62-40-13-9-12-37(48)36(40)29-55-22-24-56(25-23-55)43(59)41(51-44(60)63-30-31-10-7-6-8-11-31)32-16-19-54(20-17-32)21-18-33-26-34(47)14-15-38(33)50-42(58)39-27-35(52-53-49)28-57(39)45(61)64-46(2,3)4/h6-15,26,32,35,39,41H,5,16-25,27-30H2,1-4H3,(H,50,58)(H,51,60)/t35-,39-,41+/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-azido-2-[[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-azido-2-[[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 904.48 g/mol, XLogP of 7.40, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-azido-2-[[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177236823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).