(4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate

C44H49F3N6O9 — CID 90459133

IUPAC(4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(=O)O[C@H](C)C(=O)N(C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C44H49F3N6O9/c1-27(60-28(2)54)41(55)52(24-31-23-51(25-37(31)47)43(57)62-44(3,4)5)39(30-17-19-49(20-18-30)42(56)61-34-14-12-33(13-15-34)53(58)59)40-48-38(35-21-32(45)11-16-36(35)46)26-50(40)22-29-9-7-6-8-10-29/h6-16,21,26-27,30-31,37,39H,17-20,22-25H2,1-5H3/t27-,31+,37+,39?/m1/s1
InChIKeyJCSPDDUUHJTWCV-QZVJIWCMSA-N
MW862.90 g/mol
LogP7.72
Rot. Bonds12

About (4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate

(4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 90459133) has the molecular formula C44H49F3N6O9 and a molecular weight of 862.90 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate
PubChem CID90459133
Molecular FormulaC44H49F3N6O9
Molecular Weight862.90 g/mol
Exact Mass862.35
IUPAC Name(4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(=O)O[C@H](C)C(=O)N(C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C44H49F3N6O9/c1-27(60-28(2)54)41(55)52(24-31-23-51(25-37(31)47)43(57)62-44(3,4)5)39(30-17-19-49(20-18-30)42(56)61-34-14-12-33(13-15-34)53(58)59)40-48-38(35-21-32(45)11-16-36(35)46)26-50(40)22-29-9-7-6-8-10-29/h6-16,21,26-27,30-31,37,39H,17-20,22-25H2,1-5H3/t27-,31+,37+,39?/m1/s1
InChIKeyJCSPDDUUHJTWCV-QZVJIWCMSA-N
XLogP7.72
TPSA166.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.90
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate (CID 90459133) is (4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate is CC(=O)O[C@H](C)C(=O)N(C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is JCSPDDUUHJTWCV-QZVJIWCMSA-N. The full InChI is InChI=1S/C44H49F3N6O9/c1-27(60-28(2)54)41(55)52(24-31-23-51(25-37(31)47)43(57)62-44(3,4)5)39(30-17-19-49(20-18-30)42(56)61-34-14-12-33(13-15-34)53(58)59)40-48-38(35-21-32(45)11-16-36(35)46)26-50(40)22-29-9-7-6-8-10-29/h6-16,21,26-27,30-31,37,39H,17-20,22-25H2,1-5H3/t27-,31+,37+,39?/m1/s1.
What are the key properties of (4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate?
(4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 862.90 g/mol, XLogP of 7.72, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90459133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).