(2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C30H30N4O4S2 — CID 58276956

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1nc(CN(Cc2ccc3occc3c2)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2sc(C)nc2C)cs1
InChIInChI=1S/C30H30N4O4S2/c1-19-28(40-21(3)31-19)17-38-30(36)33-26(14-22-7-5-4-6-8-22)29(35)34(16-25-18-39-20(2)32-25)15-23-9-10-27-24(13-23)11-12-37-27/h4-13,18,26H,14-17H2,1-3H3,(H,33,36)/t26-/m0/s1
InChIKeyYFABTMOALKADDW-SANMLTNESA-N
MW574.73 g/mol
LogP6.34
Rot. Bonds10

About (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

(2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 58276956) has the molecular formula C30H30N4O4S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID58276956
Molecular FormulaC30H30N4O4S2
Molecular Weight574.73 g/mol
Exact Mass574.17
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1nc(CN(Cc2ccc3occc3c2)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2sc(C)nc2C)cs1
InChIInChI=1S/C30H30N4O4S2/c1-19-28(40-21(3)31-19)17-38-30(36)33-26(14-22-7-5-4-6-8-22)29(35)34(16-25-18-39-20(2)32-25)15-23-9-10-27-24(13-23)11-12-37-27/h4-13,18,26H,14-17H2,1-3H3,(H,33,36)/t26-/m0/s1
InChIKeyYFABTMOALKADDW-SANMLTNESA-N
XLogP6.34
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 58276956) is (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1nc(CN(Cc2ccc3occc3c2)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2sc(C)nc2C)cs1.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is YFABTMOALKADDW-SANMLTNESA-N. The full InChI is InChI=1S/C30H30N4O4S2/c1-19-28(40-21(3)31-19)17-38-30(36)33-26(14-22-7-5-4-6-8-22)29(35)34(16-25-18-39-20(2)32-25)15-23-9-10-27-24(13-23)11-12-37-27/h4-13,18,26H,14-17H2,1-3H3,(H,33,36)/t26-/m0/s1.
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
(2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 574.73 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 58276956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).