tert-butyl (2S,4R)-2-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate

C35H51N3O7 — CID 46938840

IUPACtert-butyl (2S,4R)-2-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H51N3O7/c1-34(2,3)44-31(39)30(19-13-14-20-36-32(40)43-25-27-17-11-8-12-18-27)37-22-28-21-29(42-24-26-15-9-7-10-16-26)23-38(28)33(41)45-35(4,5)6/h7-12,15-18,28-30,37H,13-14,19-25H2,1-6H3,(H,36,40)/t28-,29+,30-/m0/s1
InChIKeyPTVBRWZQHJAIAX-JBOQNHBVSA-N
MW625.81 g/mol
LogP5.98
Rot. Bonds14

About tert-butyl (2S,4R)-2-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 46938840) has the molecular formula C35H51N3O7 and a molecular weight of 625.81 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]amino]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID46938840
Molecular FormulaC35H51N3O7
Molecular Weight625.81 g/mol
Exact Mass625.37
IUPAC Nametert-butyl (2S,4R)-2-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H51N3O7/c1-34(2,3)44-31(39)30(19-13-14-20-36-32(40)43-25-27-17-11-8-12-18-27)37-22-28-21-29(42-24-26-15-9-7-10-16-26)23-38(28)33(41)45-35(4,5)6/h7-12,15-18,28-30,37H,13-14,19-25H2,1-6H3,(H,36,40)/t28-,29+,30-/m0/s1
InChIKeyPTVBRWZQHJAIAX-JBOQNHBVSA-N
XLogP5.98
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]amino]methyl]-4-phenylmethoxypyrrolidine-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]amino]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate (CID 46938840) is tert-butyl (2S,4R)-2-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]methyl]-4-phenylmethoxypyrrolidine-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]amino]methyl]-4-phenylmethoxypyrrolidine-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]amino]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC[C@@H]1C[C@@H](OCc2ccccc2)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]amino]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is PTVBRWZQHJAIAX-JBOQNHBVSA-N. The full InChI is InChI=1S/C35H51N3O7/c1-34(2,3)44-31(39)30(19-13-14-20-36-32(40)43-25-27-17-11-8-12-18-27)37-22-28-21-29(42-24-26-15-9-7-10-16-26)23-38(28)33(41)45-35(4,5)6/h7-12,15-18,28-30,37H,13-14,19-25H2,1-6H3,(H,36,40)/t28-,29+,30-/m0/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]amino]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 625.81 g/mol, XLogP of 5.98, 14 rotatable bonds, 2 hydrogen bond donors, and 8 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]amino]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 46938840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).