[(3S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]carbamic acid

C23H27ClN4O6S — CID 69329692

IUPAC[(3S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]carbamic acid
SMILESC[C@@H](C(=O)N1CCC[C@H](NC(=O)O)C1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C23H27ClN4O6S/c1-14(21(29)27-9-2-3-18(13-27)25-23(31)32)28-10-8-20(22(28)30)26-35(33,34)19-7-5-15-11-17(24)6-4-16(15)12-19/h4-7,11-12,14,18,20,25-26H,2-3,8-10,13H2,1H3,(H,31,32)/t14-,18-,20-/m0/s1
InChIKeyGIROCFJFBXOZLV-DCPHZVHLSA-N
MW523.01 g/mol
LogP2.02
Rot. Bonds6

About [(3S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]carbamic acid

[(3S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]carbamic acid (PubChem CID 69329692) has the molecular formula C23H27ClN4O6S and a molecular weight of 523.01 g/mol. Its IUPAC name is [(3S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]carbamic acid
PubChem CID69329692
Molecular FormulaC23H27ClN4O6S
Molecular Weight523.01 g/mol
Exact Mass522.13
IUPAC Name[(3S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]carbamic acid
SMILESC[C@@H](C(=O)N1CCC[C@H](NC(=O)O)C1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C23H27ClN4O6S/c1-14(21(29)27-9-2-3-18(13-27)25-23(31)32)28-10-8-20(22(28)30)26-35(33,34)19-7-5-15-11-17(24)6-4-16(15)12-19/h4-7,11-12,14,18,20,25-26H,2-3,8-10,13H2,1H3,(H,31,32)/t14-,18-,20-/m0/s1
InChIKeyGIROCFJFBXOZLV-DCPHZVHLSA-N
XLogP2.02
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.01
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-[1-[1-[3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 22016941
6-chloro-N-[(3S)-1-[(2S)-1-(3-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69329814
6-chloro-N-[1-[(2S)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 91252993
6-chloro-N-[1-[(2S)-1-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69339268
6-chloro-N-[1-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 91002464
6-chloro-N-[(3S)-1-[(2S)-1-(2,5-dihydropyrrol-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69329224
6-chloro-N-[(3S)-1-[(2S)-1-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69329991
6-chloro-N-[(3S)-1-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69329929
(2R)-2-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid
CID 69058635
1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-N,N-diethylpiperidine-3-carboxamide
CID 69331514
6-chloro-N-[1-[(2S)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 91066937
6-chloro-N-[1-[(2S)-1-(2-methylmorpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 91087221

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]carbamic acid (CID 69329692) is [(3S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]carbamic acid is C[C@@H](C(=O)N1CCC[C@H](NC(=O)O)C1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of [(3S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]carbamic acid?
The InChIKey is GIROCFJFBXOZLV-DCPHZVHLSA-N. The full InChI is InChI=1S/C23H27ClN4O6S/c1-14(21(29)27-9-2-3-18(13-27)25-23(31)32)28-10-8-20(22(28)30)26-35(33,34)19-7-5-15-11-17(24)6-4-16(15)12-19/h4-7,11-12,14,18,20,25-26H,2-3,8-10,13H2,1H3,(H,31,32)/t14-,18-,20-/m0/s1.
What are the key properties of [(3S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]carbamic acid?
[(3S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]carbamic acid has a molecular weight of 523.01 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 69329692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).