tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate

C36H41N5O5S — CID 70987236

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
SMILESCC1=NC(CN(Cc2ccc3occc3c2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cccnc2)NC(=O)OC(C)(C)C)CS1
InChIInChI=1S/C36H41N5O5S/c1-24-38-29(23-47-24)22-41(21-27-12-13-32-28(17-27)14-16-45-32)34(43)31(18-25-9-6-5-7-10-25)39-33(42)30(19-26-11-8-15-37-20-26)40-35(44)46-36(2,3)4/h5-17,20,29-31H,18-19,21-23H2,1-4H3,(H,39,42)(H,40,44)/t29?,30-,31-/m0/s1
InChIKeyLPZXQPQVPRNXRV-FNTJJFKWSA-N
MW655.82 g/mol
LogP5.55
Rot. Bonds12

About tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]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-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate (PubChem CID 70987236) 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-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]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-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
PubChem CID70987236
Molecular FormulaC36H41N5O5S
Molecular Weight655.82 g/mol
Exact Mass655.28
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
SMILESCC1=NC(CN(Cc2ccc3occc3c2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cccnc2)NC(=O)OC(C)(C)C)CS1
InChIInChI=1S/C36H41N5O5S/c1-24-38-29(23-47-24)22-41(21-27-12-13-32-28(17-27)14-16-45-32)34(43)31(18-25-9-6-5-7-10-25)39-33(42)30(19-26-11-8-15-37-20-26)40-35(44)46-36(2,3)4/h5-17,20,29-31H,18-19,21-23H2,1-4H3,(H,39,42)(H,40,44)/t29?,30-,31-/m0/s1
InChIKeyLPZXQPQVPRNXRV-FNTJJFKWSA-N
XLogP5.55
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.82
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate with MolForge

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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-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]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-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate (CID 70987236) is tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]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-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]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-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate is CC1=NC(CN(Cc2ccc3occc3c2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cccnc2)NC(=O)OC(C)(C)C)CS1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate?
The InChIKey is LPZXQPQVPRNXRV-FNTJJFKWSA-N. The full InChI is InChI=1S/C36H41N5O5S/c1-24-38-29(23-47-24)22-41(21-27-12-13-32-28(17-27)14-16-45-32)34(43)31(18-25-9-6-5-7-10-25)39-33(42)30(19-26-11-8-15-37-20-26)40-35(44)46-36(2,3)4/h5-17,20,29-31H,18-19,21-23H2,1-4H3,(H,39,42)(H,40,44)/t29?,30-,31-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]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-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]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 5.55, 12 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-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate is sourced from PubChem (CID 70987236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).