N-[1-[[(2S)-1-[2-[(3S)-3-[(7-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methyl-2-methylsulfonylacetamide

C30H40ClN5O7S2 — CID 59056562

IUPACN-[1-[[(2S)-1-[2-[(3S)-3-[(7-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methyl-2-methylsulfonylacetamide
SMILESCN(C(=O)CS(C)(=O)=O)C1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)c3ccc4ccc(Cl)cc4c3)C2=O)C1
InChIInChI=1S/C30H40ClN5O7S2/c1-33(29(38)20-44(2,40)41)24-11-14-34(17-24)18-25-5-3-13-36(25)28(37)19-35-12-4-6-27(30(35)39)32-45(42,43)26-10-8-21-7-9-23(31)15-22(21)16-26/h7-10,15-16,24-25,27,32H,3-6,11-14,17-20H2,1-2H3/t24?,25-,27-/m0/s1
InChIKeyNFIUBRRGBYVCJC-XICMLOBYSA-N
MW682.27 g/mol
LogP1.33
Rot. Bonds10

About N-[1-[[(2S)-1-[2-[(3S)-3-[(7-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methyl-2-methylsulfonylacetamide

N-[1-[[(2S)-1-[2-[(3S)-3-[(7-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methyl-2-methylsulfonylacetamide (PubChem CID 59056562) has the molecular formula C30H40ClN5O7S2 and a molecular weight of 682.27 g/mol. Its IUPAC name is N-[1-[[(2S)-1-[2-[(3S)-3-[(7-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methyl-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[1-[[(2S)-1-[2-[(3S)-3-[(7-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methyl-2-methylsulfonylacetamide
PubChem CID59056562
Molecular FormulaC30H40ClN5O7S2
Molecular Weight682.27 g/mol
Exact Mass681.21
IUPAC NameN-[1-[[(2S)-1-[2-[(3S)-3-[(7-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methyl-2-methylsulfonylacetamide
SMILESCN(C(=O)CS(C)(=O)=O)C1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)c3ccc4ccc(Cl)cc4c3)C2=O)C1
InChIInChI=1S/C30H40ClN5O7S2/c1-33(29(38)20-44(2,40)41)24-11-14-34(17-24)18-25-5-3-13-36(25)28(37)19-35-12-4-6-27(30(35)39)32-45(42,43)26-10-8-21-7-9-23(31)15-22(21)16-26/h7-10,15-16,24-25,27,32H,3-6,11-14,17-20H2,1-2H3/t24?,25-,27-/m0/s1
InChIKeyNFIUBRRGBYVCJC-XICMLOBYSA-N
XLogP1.33
TPSA144.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.27
LogP ≤ 51.33
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-[(7-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methyl-2-methylsulfonylacetamide?
The IUPAC name of N-[1-[[(2S)-1-[2-[(3S)-3-[(7-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methyl-2-methylsulfonylacetamide (CID 59056562) is N-[1-[[(2S)-1-[2-[(3S)-3-[(7-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methyl-2-methylsulfonylacetamide.
What is the SMILES notation for N-[1-[[(2S)-1-[2-[(3S)-3-[(7-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methyl-2-methylsulfonylacetamide?
The canonical SMILES for N-[1-[[(2S)-1-[2-[(3S)-3-[(7-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methyl-2-methylsulfonylacetamide is CN(C(=O)CS(C)(=O)=O)C1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)c3ccc4ccc(Cl)cc4c3)C2=O)C1.
What is the InChIKey of N-[1-[[(2S)-1-[2-[(3S)-3-[(7-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methyl-2-methylsulfonylacetamide?
The InChIKey is NFIUBRRGBYVCJC-XICMLOBYSA-N. The full InChI is InChI=1S/C30H40ClN5O7S2/c1-33(29(38)20-44(2,40)41)24-11-14-34(17-24)18-25-5-3-13-36(25)28(37)19-35-12-4-6-27(30(35)39)32-45(42,43)26-10-8-21-7-9-23(31)15-22(21)16-26/h7-10,15-16,24-25,27,32H,3-6,11-14,17-20H2,1-2H3/t24?,25-,27-/m0/s1.
What are the key properties of N-[1-[[(2S)-1-[2-[(3S)-3-[(7-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methyl-2-methylsulfonylacetamide?
N-[1-[[(2S)-1-[2-[(3S)-3-[(7-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methyl-2-methylsulfonylacetamide has a molecular weight of 682.27 g/mol, XLogP of 1.33, 10 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-[(7-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methyl-2-methylsulfonylacetamide is sourced from PubChem (CID 59056562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).