4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid

C33H42N6O9S — CID 69329148

IUPAC4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCN(C(=O)O)CC3)ccc2o1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C33H42N6O9S/c1-22(2)18-26(31(41)35-25-6-5-11-39(21-27(25)40)49(45,46)30-7-3-4-10-34-30)36-32(42)29-20-23-19-24(8-9-28(23)48-29)47-17-16-37-12-14-38(15-13-37)33(43)44/h3-4,7-10,19-20,22,25-26H,5-6,11-18,21H2,1-2H3,(H,35,41)(H,36,42)(H,43,44)/t25?,26-/m0/s1
InChIKeyKOWJIMOACJGTPH-AMVUTOCUSA-N
MW698.80 g/mol
LogP2.19
Rot. Bonds12

About 4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid

4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid (PubChem CID 69329148) has the molecular formula C33H42N6O9S and a molecular weight of 698.80 g/mol. Its IUPAC name is 4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid
PubChem CID69329148
Molecular FormulaC33H42N6O9S
Molecular Weight698.80 g/mol
Exact Mass698.27
IUPAC Name4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCN(C(=O)O)CC3)ccc2o1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C33H42N6O9S/c1-22(2)18-26(31(41)35-25-6-5-11-39(21-27(25)40)49(45,46)30-7-3-4-10-34-30)36-32(42)29-20-23-19-24(8-9-28(23)48-29)47-17-16-37-12-14-38(15-13-37)33(43)44/h3-4,7-10,19-20,22,25-26H,5-6,11-18,21H2,1-2H3,(H,35,41)(H,36,42)(H,43,44)/t25?,26-/m0/s1
InChIKeyKOWJIMOACJGTPH-AMVUTOCUSA-N
XLogP2.19
TPSA191.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.80
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid (CID 69329148) is 4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid is CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCN(C(=O)O)CC3)ccc2o1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O.
What is the InChIKey of 4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid?
The InChIKey is KOWJIMOACJGTPH-AMVUTOCUSA-N. The full InChI is InChI=1S/C33H42N6O9S/c1-22(2)18-26(31(41)35-25-6-5-11-39(21-27(25)40)49(45,46)30-7-3-4-10-34-30)36-32(42)29-20-23-19-24(8-9-28(23)48-29)47-17-16-37-12-14-38(15-13-37)33(43)44/h3-4,7-10,19-20,22,25-26H,5-6,11-18,21H2,1-2H3,(H,35,41)(H,36,42)(H,43,44)/t25?,26-/m0/s1.
What are the key properties of 4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid?
4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid has a molecular weight of 698.80 g/mol, XLogP of 2.19, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69329148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).