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

C36H39N5O5S — CID 74949357

IUPACtert-butyl N-[1-[[1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
SMILESCc1nc(CN(Cc2ccc3occc3c2)C(=O)C(Cc2ccccc2)NC(=O)C(Cc2cccnc2)NC(=O)OC(C)(C)C)cs1
InChIInChI=1S/C36H39N5O5S/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/h5-17,20,23,30-31H,18-19,21-22H2,1-4H3,(H,39,42)(H,40,44)
InChIKeyLCGXTQGBBVXQDI-UHFFFAOYSA-N
MW653.81 g/mol
LogP5.99
Rot. Bonds12

About tert-butyl N-[1-[[1-[1-benzofuran-5-ylmethyl-[(2-methyl-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-[1-[[1-[1-benzofuran-5-ylmethyl-[(2-methyl-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 74949357) has the molecular formula C36H39N5O5S and a molecular weight of 653.81 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[1-benzofuran-5-ylmethyl-[(2-methyl-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-[1-[[1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
PubChem CID74949357
Molecular FormulaC36H39N5O5S
Molecular Weight653.81 g/mol
Exact Mass653.27
IUPAC Nametert-butyl N-[1-[[1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
SMILESCc1nc(CN(Cc2ccc3occc3c2)C(=O)C(Cc2ccccc2)NC(=O)C(Cc2cccnc2)NC(=O)OC(C)(C)C)cs1
InChIInChI=1S/C36H39N5O5S/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/h5-17,20,23,30-31H,18-19,21-22H2,1-4H3,(H,39,42)(H,40,44)
InChIKeyLCGXTQGBBVXQDI-UHFFFAOYSA-N
XLogP5.99
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.81
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[[1-[1-benzofuran-5-ylmethyl-[(2-methyl-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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Launch Full Analysis

Related Compounds

2-(1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095213
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 25095743
2-(5-Benzofuranyl)-N-[4-(1-piperazinyl)-3-pyridinyl]-4-thiazolecarboxamide
CID 25096004
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-piperazin-1-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 71098351
N-[(3S)-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 44334035
N-[(3S)-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-3-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 44334037
2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-pyridin-4-ylacetamide
CID 166626633
(2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 90666454
(2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 90666456
4-[[1-[[2-(2,3-Dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
CID 146501177
2-(1-benzofuran-5-yl)-N-(2-piperazin-4-ium-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 72200658
1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(furan-3-yl)-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 25176639

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[1-benzofuran-5-ylmethyl-[(2-methyl-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-[1-[[1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate (CID 74949357) is tert-butyl N-[1-[[1-[1-benzofuran-5-ylmethyl-[(2-methyl-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-[1-[[1-[1-benzofuran-5-ylmethyl-[(2-methyl-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-[1-[[1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate is Cc1nc(CN(Cc2ccc3occc3c2)C(=O)C(Cc2ccccc2)NC(=O)C(Cc2cccnc2)NC(=O)OC(C)(C)C)cs1.
What is the InChIKey of tert-butyl N-[1-[[1-[1-benzofuran-5-ylmethyl-[(2-methyl-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 LCGXTQGBBVXQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O5S/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/h5-17,20,23,30-31H,18-19,21-22H2,1-4H3,(H,39,42)(H,40,44).
What are the key properties of tert-butyl N-[1-[[1-[1-benzofuran-5-ylmethyl-[(2-methyl-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-[1-[[1-[1-benzofuran-5-ylmethyl-[(2-methyl-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 653.81 g/mol, XLogP of 5.99, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[1-benzofuran-5-ylmethyl-[(2-methyl-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 74949357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).