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

C34H43N3O6S — CID 123765058

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

tert-butyl acetate;tert-butyl 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 123765058) has the molecular formula C34H43N3O6S and a molecular weight of 621.80 g/mol. Its IUPAC name is tert-butyl acetate;tert-butyl 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: tert-butyl acetate;tert-butyl 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: 123765058
• Molecular Formula: C34H43N3O6S
• Molecular Weight: 621.80 g/mol
• Exact Mass: 621.29
• IUPAC Name: tert-butyl acetate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(=O)OC(C)(C)C.Cc1nc(CN(Cc2ccc3occc3c2)C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cs1
• InChI: InChI=1S/C28H31N3O4S.C6H12O2/c1-19-29-23(18-36-19)17-31(16-21-10-11-25-22(14-21)12-13-34-25)26(32)24(15-20-8-6-5-7-9-20)30-27(33)35-28(2,3)4;1-5(7)8-6(2,3)4/h5-14,18,24H,15-17H2,1-4H3,(H,30,33);1-4H3/t24-;/m0./s1
• InChIKey: SKMQAFGWIFAUQO-JIDHJSLPSA-N
• XLogP: 7.21
• TPSA: 110.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.80
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;tert-butyl 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 tert-butyl acetate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 123765058) is tert-butyl acetate;tert-butyl 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 tert-butyl acetate;tert-butyl 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 tert-butyl acetate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(=O)OC(C)(C)C.Cc1nc(CN(Cc2ccc3occc3c2)C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cs1.

What is the InChIKey of tert-butyl acetate;tert-butyl 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 SKMQAFGWIFAUQO-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H31N3O4S.C6H12O2/c1-19-29-23(18-36-19)17-31(16-21-10-11-25-22(14-21)12-13-34-25)26(32)24(15-20-8-6-5-7-9-20)30-27(33)35-28(2,3)4;1-5(7)8-6(2,3)4/h5-14,18,24H,15-17H2,1-4H3,(H,30,33);1-4H3/t24-;/m0./s1.

What are the key properties of tert-butyl acetate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl acetate;tert-butyl 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 621.80 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl acetate;tert-butyl 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 123765058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).