tert-butyl (2S,4R)-4-(cyclohexanecarbonyloxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C35H53N3O9 — CID 46938744

IUPACtert-butyl (2S,4R)-4-(cyclohexanecarbonyloxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1C[C@@H](OC(=O)C2CCCCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H53N3O9/c1-34(2,3)46-31(41)27(19-13-14-20-36-32(42)44-23-24-15-9-7-10-16-24)37-29(39)28-21-26(22-38(28)33(43)47-35(4,5)6)45-30(40)25-17-11-8-12-18-25/h7,9-10,15-16,25-28H,8,11-14,17-23H2,1-6H3,(H,36,42)(H,37,39)/t26-,27+,28+/m1/s1
InChIKeyWDOCXNOYIDBITG-PKTNWEFCSA-N
MW659.82 g/mol
LogP5.41
Rot. Bonds12

About tert-butyl (2S,4R)-4-(cyclohexanecarbonyloxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-(cyclohexanecarbonyloxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 46938744) has the molecular formula C35H53N3O9 and a molecular weight of 659.82 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(cyclohexanecarbonyloxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(cyclohexanecarbonyloxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID46938744
Molecular FormulaC35H53N3O9
Molecular Weight659.82 g/mol
Exact Mass659.38
IUPAC Nametert-butyl (2S,4R)-4-(cyclohexanecarbonyloxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1C[C@@H](OC(=O)C2CCCCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H53N3O9/c1-34(2,3)46-31(41)27(19-13-14-20-36-32(42)44-23-24-15-9-7-10-16-24)37-29(39)28-21-26(22-38(28)33(43)47-35(4,5)6)45-30(40)25-17-11-8-12-18-25/h7,9-10,15-16,25-28H,8,11-14,17-23H2,1-6H3,(H,36,42)(H,37,39)/t26-,27+,28+/m1/s1
InChIKeyWDOCXNOYIDBITG-PKTNWEFCSA-N
XLogP5.41
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.82
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(cyclohexanecarbonyloxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-(cyclohexanecarbonyloxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 46938744) is tert-butyl (2S,4R)-4-(cyclohexanecarbonyloxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(cyclohexanecarbonyloxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-(cyclohexanecarbonyloxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1C[C@@H](OC(=O)C2CCCCC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-(cyclohexanecarbonyloxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WDOCXNOYIDBITG-PKTNWEFCSA-N. The full InChI is InChI=1S/C35H53N3O9/c1-34(2,3)46-31(41)27(19-13-14-20-36-32(42)44-23-24-15-9-7-10-16-24)37-29(39)28-21-26(22-38(28)33(43)47-35(4,5)6)45-30(40)25-17-11-8-12-18-25/h7,9-10,15-16,25-28H,8,11-14,17-23H2,1-6H3,(H,36,42)(H,37,39)/t26-,27+,28+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-(cyclohexanecarbonyloxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-(cyclohexanecarbonyloxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 659.82 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(cyclohexanecarbonyloxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46938744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).