N-[1-[[(2S)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide

C33H41ClN6O6S — CID 71228551

IUPACN-[1-[[(2S)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N(C)C1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)C1
InChIInChI=1S/C33H41ClN6O6S/c1-21-31(22(2)46-35-21)33(43)37(3)26-12-15-38(18-26)19-27-6-4-14-40(27)30(41)20-39-13-5-7-29(32(39)42)36-47(44,45)28-11-9-23-16-25(34)10-8-24(23)17-28/h8-11,16-17,26-27,29,36H,4-7,12-15,18-20H2,1-3H3/t26?,27-,29-/m0/s1
InChIKeyGNLYJMMFYOXGAZ-NAUKPKSFSA-N
MW685.25 g/mol
LogP3.20
Rot. Bonds9

About N-[1-[[(2S)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide

N-[1-[[(2S)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide (PubChem CID 71228551) has the molecular formula C33H41ClN6O6S and a molecular weight of 685.25 g/mol. Its IUPAC name is N-[1-[[(2S)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2S)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide
PubChem CID71228551
Molecular FormulaC33H41ClN6O6S
Molecular Weight685.25 g/mol
Exact Mass684.25
IUPAC NameN-[1-[[(2S)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N(C)C1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)C1
InChIInChI=1S/C33H41ClN6O6S/c1-21-31(22(2)46-35-21)33(43)37(3)26-12-15-38(18-26)19-27-6-4-14-40(27)30(41)20-39-13-5-7-29(32(39)42)36-47(44,45)28-11-9-23-16-25(34)10-8-24(23)17-28/h8-11,16-17,26-27,29,36H,4-7,12-15,18-20H2,1-3H3/t26?,27-,29-/m0/s1
InChIKeyGNLYJMMFYOXGAZ-NAUKPKSFSA-N
XLogP3.20
TPSA136.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.25
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[1-[[(2S)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide (CID 71228551) is N-[1-[[(2S)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-[[(2S)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[1-[[(2S)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)N(C)C1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)C1.
What is the InChIKey of N-[1-[[(2S)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is GNLYJMMFYOXGAZ-NAUKPKSFSA-N. The full InChI is InChI=1S/C33H41ClN6O6S/c1-21-31(22(2)46-35-21)33(43)37(3)26-12-15-38(18-26)19-27-6-4-14-40(27)30(41)20-39-13-5-7-29(32(39)42)36-47(44,45)28-11-9-23-16-25(34)10-8-24(23)17-28/h8-11,16-17,26-27,29,36H,4-7,12-15,18-20H2,1-3H3/t26?,27-,29-/m0/s1.
What are the key properties of N-[1-[[(2S)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide?
N-[1-[[(2S)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 685.25 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 71228551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).