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

C36H49N3O9 — CID 46938743

IUPACtert-butyl (2S,4R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-(2-phenylacetyl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1C[C@@H](OC(=O)Cc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C36H49N3O9/c1-35(2,3)47-32(42)28(19-13-14-20-37-33(43)45-24-26-17-11-8-12-18-26)38-31(41)29-22-27(23-39(29)34(44)48-36(4,5)6)46-30(40)21-25-15-9-7-10-16-25/h7-12,15-18,27-29H,13-14,19-24H2,1-6H3,(H,37,43)(H,38,41)/t27-,28+,29+/m1/s1
InChIKeyAPITYIBKFWJICM-ULNSLHSMSA-N
MW667.80 g/mol
LogP5.07
Rot. Bonds13

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

tert-butyl (2S,4R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-(2-phenylacetyl)oxypyrrolidine-1-carboxylate (PubChem CID 46938743) has the molecular formula C36H49N3O9 and a molecular weight of 667.80 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-(2-phenylacetyl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-(2-phenylacetyl)oxypyrrolidine-1-carboxylate
PubChem CID46938743
Molecular FormulaC36H49N3O9
Molecular Weight667.80 g/mol
Exact Mass667.35
IUPAC Nametert-butyl (2S,4R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-(2-phenylacetyl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1C[C@@H](OC(=O)Cc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C36H49N3O9/c1-35(2,3)47-32(42)28(19-13-14-20-37-33(43)45-24-26-17-11-8-12-18-26)38-31(41)29-22-27(23-39(29)34(44)48-36(4,5)6)46-30(40)21-25-15-9-7-10-16-25/h7-12,15-18,27-29H,13-14,19-24H2,1-6H3,(H,37,43)(H,38,41)/t27-,28+,29+/m1/s1
InChIKeyAPITYIBKFWJICM-ULNSLHSMSA-N
XLogP5.07
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.80
LogP ≤ 55.07
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)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-(2-phenylacetyl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-(2-phenylacetyl)oxypyrrolidine-1-carboxylate (CID 46938743) is tert-butyl (2S,4R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-(2-phenylacetyl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-(2-phenylacetyl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-(2-phenylacetyl)oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1C[C@@H](OC(=O)Cc2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-(2-phenylacetyl)oxypyrrolidine-1-carboxylate?
The InChIKey is APITYIBKFWJICM-ULNSLHSMSA-N. The full InChI is InChI=1S/C36H49N3O9/c1-35(2,3)47-32(42)28(19-13-14-20-37-33(43)45-24-26-17-11-8-12-18-26)38-31(41)29-22-27(23-39(29)34(44)48-36(4,5)6)46-30(40)21-25-15-9-7-10-16-25/h7-12,15-18,27-29H,13-14,19-24H2,1-6H3,(H,37,43)(H,38,41)/t27-,28+,29+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-(2-phenylacetyl)oxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-(2-phenylacetyl)oxypyrrolidine-1-carboxylate has a molecular weight of 667.80 g/mol, XLogP of 5.07, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-(2-phenylacetyl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 46938743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).