tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C33H43N3O6 — CID 59838234

IUPACtert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cc1coc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C33H43N3O6/c1-21(2)29(35-30(37)22(3)34-32(39)42-33(4,5)6)31(38)36-16-10-13-25(36)17-24-20-41-28-15-14-26(18-27(24)28)40-19-23-11-8-7-9-12-23/h7-9,11-12,14-15,18,20-22,25,29H,10,13,16-17,19H2,1-6H3,(H,34,39)(H,35,37)/t22-,25-,29-/m0/s1
InChIKeyYGVFDGNNUOJFAS-HTLVZCCDSA-N
MW577.72 g/mol
LogP5.60
Rot. Bonds10

About tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 59838234) has the molecular formula C33H43N3O6 and a molecular weight of 577.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID59838234
Molecular FormulaC33H43N3O6
Molecular Weight577.72 g/mol
Exact Mass577.32
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cc1coc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C33H43N3O6/c1-21(2)29(35-30(37)22(3)34-32(39)42-33(4,5)6)31(38)36-16-10-13-25(36)17-24-20-41-28-15-14-26(18-27(24)28)40-19-23-11-8-7-9-12-23/h7-9,11-12,14-15,18,20-22,25,29H,10,13,16-17,19H2,1-6H3,(H,34,39)(H,35,37)/t22-,25-,29-/m0/s1
InChIKeyYGVFDGNNUOJFAS-HTLVZCCDSA-N
XLogP5.60
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 59838234) is tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cc1coc2ccc(OCc3ccccc3)cc12.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is YGVFDGNNUOJFAS-HTLVZCCDSA-N. The full InChI is InChI=1S/C33H43N3O6/c1-21(2)29(35-30(37)22(3)34-32(39)42-33(4,5)6)31(38)36-16-10-13-25(36)17-24-20-41-28-15-14-26(18-27(24)28)40-19-23-11-8-7-9-12-23/h7-9,11-12,14-15,18,20-22,25,29H,10,13,16-17,19H2,1-6H3,(H,34,39)(H,35,37)/t22-,25-,29-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 577.72 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59838234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).