tert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate

C30H32N4O6S — CID 122696098

IUPACtert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1-c1cc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3ccccc3o2)ccn1
InChIInChI=1S/C30H32N4O6S/c1-30(2,3)40-29(36)33-23-11-6-5-10-22(23)24-17-20(14-15-31-24)19-32-28(35)25-12-8-16-34(25)41(37,38)27-18-21-9-4-7-13-26(21)39-27/h4-7,9-11,13-15,17-18,25H,8,12,16,19H2,1-3H3,(H,32,35)(H,33,36)/t25-/m0/s1
InChIKeyMVGHLGIDWSKOQC-VWLOTQADSA-N
MW576.68 g/mol
LogP5.31
Rot. Bonds7

About tert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate

tert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate (PubChem CID 122696098) has the molecular formula C30H32N4O6S and a molecular weight of 576.68 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate
PubChem CID122696098
Molecular FormulaC30H32N4O6S
Molecular Weight576.68 g/mol
Exact Mass576.20
IUPAC Nametert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1-c1cc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3ccccc3o2)ccn1
InChIInChI=1S/C30H32N4O6S/c1-30(2,3)40-29(36)33-23-11-6-5-10-22(23)24-17-20(14-15-31-24)19-32-28(35)25-12-8-16-34(25)41(37,38)27-18-21-9-4-7-13-26(21)39-27/h4-7,9-11,13-15,17-18,25H,8,12,16,19H2,1-3H3,(H,32,35)(H,33,36)/t25-/m0/s1
InChIKeyMVGHLGIDWSKOQC-VWLOTQADSA-N
XLogP5.31
TPSA130.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate (CID 122696098) is tert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1-c1cc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3ccccc3o2)ccn1.
What is the InChIKey of tert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate?
The InChIKey is MVGHLGIDWSKOQC-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32N4O6S/c1-30(2,3)40-29(36)33-23-11-6-5-10-22(23)24-17-20(14-15-31-24)19-32-28(35)25-12-8-16-34(25)41(37,38)27-18-21-9-4-7-13-26(21)39-27/h4-7,9-11,13-15,17-18,25H,8,12,16,19H2,1-3H3,(H,32,35)(H,33,36)/t25-/m0/s1.
What are the key properties of tert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate?
tert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate has a molecular weight of 576.68 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate is sourced from PubChem (CID 122696098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).