(2S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]pyrrolidine-2-carboxamide

C22H25ClN4O5S — CID 69329257

IUPAC(2S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](C(=O)N1CCC[C@H]1C(N)=O)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C22H25ClN4O5S/c1-13(21(29)27-9-2-3-19(27)20(24)28)26-10-8-18(22(26)30)25-33(31,32)17-7-5-14-11-16(23)6-4-15(14)12-17/h4-7,11-13,18-19,25H,2-3,8-10H2,1H3,(H2,24,28)/t13-,18-,19-/m0/s1
InChIKeyJKSBKAKEDFFGMM-AGRHKRQWSA-N
MW492.99 g/mol
LogP1.24
Rot. Bonds6

About (2S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 69329257) has the molecular formula C22H25ClN4O5S and a molecular weight of 492.99 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]pyrrolidine-2-carboxamide
PubChem CID69329257
Molecular FormulaC22H25ClN4O5S
Molecular Weight492.99 g/mol
Exact Mass492.12
IUPAC Name(2S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](C(=O)N1CCC[C@H]1C(N)=O)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C22H25ClN4O5S/c1-13(21(29)27-9-2-3-19(27)20(24)28)26-10-8-18(22(26)30)25-33(31,32)17-7-5-14-11-16(23)6-4-15(14)12-17/h4-7,11-13,18-19,25H,2-3,8-10H2,1H3,(H2,24,28)/t13-,18-,19-/m0/s1
InChIKeyJKSBKAKEDFFGMM-AGRHKRQWSA-N
XLogP1.24
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]pyrrolidine-2-carboxamide (CID 69329257) is (2S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]pyrrolidine-2-carboxamide is C[C@@H](C(=O)N1CCC[C@H]1C(N)=O)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of (2S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is JKSBKAKEDFFGMM-AGRHKRQWSA-N. The full InChI is InChI=1S/C22H25ClN4O5S/c1-13(21(29)27-9-2-3-19(27)20(24)28)26-10-8-18(22(26)30)25-33(31,32)17-7-5-14-11-16(23)6-4-15(14)12-17/h4-7,11-13,18-19,25H,2-3,8-10H2,1H3,(H2,24,28)/t13-,18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 492.99 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69329257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).