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

C30H30N4O4S2 — CID 58276853

IUPAC1,3-thiazol-5-ylmethyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)c1nc(CN(Cc2ccc3occc3c2)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1
InChIInChI=1S/C30H30N4O4S2/c1-20(2)28-32-24(18-39-28)16-34(15-22-8-9-27-23(12-22)10-11-37-27)29(35)26(13-21-6-4-3-5-7-21)33-30(36)38-17-25-14-31-19-40-25/h3-12,14,18-20,26H,13,15-17H2,1-2H3,(H,33,36)/t26-/m0/s1
InChIKeyFYMGYASEIXSQDV-SANMLTNESA-N
MW574.73 g/mol
LogP6.54
Rot. Bonds11

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

1,3-thiazol-5-ylmethyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 58276853) has the molecular formula C30H30N4O4S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID58276853
Molecular FormulaC30H30N4O4S2
Molecular Weight574.73 g/mol
Exact Mass574.17
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)c1nc(CN(Cc2ccc3occc3c2)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1
InChIInChI=1S/C30H30N4O4S2/c1-20(2)28-32-24(18-39-28)16-34(15-22-8-9-27-23(12-22)10-11-37-27)29(35)26(13-21-6-4-3-5-7-21)33-30(36)38-17-25-14-31-19-40-25/h3-12,14,18-20,26H,13,15-17H2,1-2H3,(H,33,36)/t26-/m0/s1
InChIKeyFYMGYASEIXSQDV-SANMLTNESA-N
XLogP6.54
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-propan-2-yl-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 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 58276853) is 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)c1nc(CN(Cc2ccc3occc3c2)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is FYMGYASEIXSQDV-SANMLTNESA-N. The full InChI is InChI=1S/C30H30N4O4S2/c1-20(2)28-32-24(18-39-28)16-34(15-22-8-9-27-23(12-22)10-11-37-27)29(35)26(13-21-6-4-3-5-7-21)33-30(36)38-17-25-14-31-19-40-25/h3-12,14,18-20,26H,13,15-17H2,1-2H3,(H,33,36)/t26-/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-propan-2-yl-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 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 58276853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).