tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-(2-ethylimino-3-sulfanylidenepropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate

C36H41N5O5S — CID 123256338

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-(2-ethylimino-3-sulfanylidenepropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
SMILESCC/N=C(\C=S)CN(Cc1ccc2occc2c1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccnc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C36H41N5O5S/c1-5-38-29(24-47)23-41(22-27-13-14-32-28(18-27)15-17-45-32)34(43)31(19-25-10-7-6-8-11-25)39-33(42)30(20-26-12-9-16-37-21-26)40-35(44)46-36(2,3)4/h6-18,21,24,30-31H,5,19-20,22-23H2,1-4H3,(H,39,42)(H,40,44)/b38-29-/t30-,31-/m0/s1
InChIKeyMSVFXFIRKFGFSB-IEXNDWPXSA-N
MW655.82 g/mol
LogP5.48
Rot. Bonds14

About tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-(2-ethylimino-3-sulfanylidenepropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-(2-ethylimino-3-sulfanylidenepropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate (PubChem CID 123256338) has the molecular formula C36H41N5O5S and a molecular weight of 655.82 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-(2-ethylimino-3-sulfanylidenepropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-(2-ethylimino-3-sulfanylidenepropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
PubChem CID123256338
Molecular FormulaC36H41N5O5S
Molecular Weight655.82 g/mol
Exact Mass655.28
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-(2-ethylimino-3-sulfanylidenepropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
SMILESCC/N=C(\C=S)CN(Cc1ccc2occc2c1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccnc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C36H41N5O5S/c1-5-38-29(24-47)23-41(22-27-13-14-32-28(18-27)15-17-45-32)34(43)31(19-25-10-7-6-8-11-25)39-33(42)30(20-26-12-9-16-37-21-26)40-35(44)46-36(2,3)4/h6-18,21,24,30-31H,5,19-20,22-23H2,1-4H3,(H,39,42)(H,40,44)/b38-29-/t30-,31-/m0/s1
InChIKeyMSVFXFIRKFGFSB-IEXNDWPXSA-N
XLogP5.48
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.82
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-(2-ethylimino-3-sulfanylidenepropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-(2-ethylimino-3-sulfanylidenepropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate (CID 123256338) is tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-(2-ethylimino-3-sulfanylidenepropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-(2-ethylimino-3-sulfanylidenepropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-(2-ethylimino-3-sulfanylidenepropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate is CC/N=C(\C=S)CN(Cc1ccc2occc2c1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccnc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-(2-ethylimino-3-sulfanylidenepropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate?
The InChIKey is MSVFXFIRKFGFSB-IEXNDWPXSA-N. The full InChI is InChI=1S/C36H41N5O5S/c1-5-38-29(24-47)23-41(22-27-13-14-32-28(18-27)15-17-45-32)34(43)31(19-25-10-7-6-8-11-25)39-33(42)30(20-26-12-9-16-37-21-26)40-35(44)46-36(2,3)4/h6-18,21,24,30-31H,5,19-20,22-23H2,1-4H3,(H,39,42)(H,40,44)/b38-29-/t30-,31-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-(2-ethylimino-3-sulfanylidenepropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-(2-ethylimino-3-sulfanylidenepropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate has a molecular weight of 655.82 g/mol, XLogP of 5.48, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-(2-ethylimino-3-sulfanylidenepropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate is sourced from PubChem (CID 123256338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).