tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate

C35H48N4O8 — CID 140576974

IUPACtert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)OC(C)(C)C)CC[C@H]1C(=O)NC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C35H48N4O8/c1-34(2,3)46-32(42)38-22-28(39(33(43)47-35(4,5)6)45-24-26-15-11-8-12-16-26)17-18-29(38)30(40)36-27-19-20-37(21-27)31(41)44-23-25-13-9-7-10-14-25/h7-16,27-29H,17-24H2,1-6H3,(H,36,40)/t27?,28-,29+/m1/s1
InChIKeyVBRVUYPCAZCTSQ-WUFLDLQOSA-N
MW652.79 g/mol
LogP5.65
Rot. Bonds8

About tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate

tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate (PubChem CID 140576974) has the molecular formula C35H48N4O8 and a molecular weight of 652.79 g/mol. Its IUPAC name is tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate
PubChem CID140576974
Molecular FormulaC35H48N4O8
Molecular Weight652.79 g/mol
Exact Mass652.35
IUPAC Nametert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)OC(C)(C)C)CC[C@H]1C(=O)NC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C35H48N4O8/c1-34(2,3)46-32(42)38-22-28(39(33(43)47-35(4,5)6)45-24-26-15-11-8-12-16-26)17-18-29(38)30(40)36-27-19-20-37(21-27)31(41)44-23-25-13-9-7-10-14-25/h7-16,27-29H,17-24H2,1-6H3,(H,36,40)/t27?,28-,29+/m1/s1
InChIKeyVBRVUYPCAZCTSQ-WUFLDLQOSA-N
XLogP5.65
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate
CID 88559087
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate
CID 140877977
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 89008836
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941
1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate
CID 140877973
tert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate
CID 140738321
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 76614972
(4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 57040603

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate (CID 140576974) is tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)OC(C)(C)C)CC[C@H]1C(=O)NC1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is VBRVUYPCAZCTSQ-WUFLDLQOSA-N. The full InChI is InChI=1S/C35H48N4O8/c1-34(2,3)46-32(42)38-22-28(39(33(43)47-35(4,5)6)45-24-26-15-11-8-12-16-26)17-18-29(38)30(40)36-27-19-20-37(21-27)31(41)44-23-25-13-9-7-10-14-25/h7-16,27-29H,17-24H2,1-6H3,(H,36,40)/t27?,28-,29+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate?
tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 652.79 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 140576974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).