(2S)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide

C27H30ClN3O4S — CID 23646116

IUPAC(2S)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide
SMILESCC(C)N(Cc1ccccc1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C27H30ClN3O4S/c1-18(2)31(17-20-7-5-4-6-8-20)26(32)19(3)30-14-13-25(27(30)33)29-36(34,35)24-12-10-21-15-23(28)11-9-22(21)16-24/h4-12,15-16,18-19,25,29H,13-14,17H2,1-3H3/t19-,25-/m0/s1
InChIKeyADSCKFYPYWFTKB-DFBJGRDBSA-N
MW528.07 g/mol
LogP4.20
Rot. Bonds8

About (2S)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide

(2S)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide (PubChem CID 23646116) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide
PubChem CID23646116
Molecular FormulaC27H30ClN3O4S
Molecular Weight528.07 g/mol
Exact Mass527.16
IUPAC Name(2S)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide
SMILESCC(C)N(Cc1ccccc1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C27H30ClN3O4S/c1-18(2)31(17-20-7-5-4-6-8-20)26(32)19(3)30-14-13-25(27(30)33)29-36(34,35)24-12-10-21-15-23(28)11-9-22(21)16-24/h4-12,15-16,18-19,25,29H,13-14,17H2,1-3H3/t19-,25-/m0/s1
InChIKeyADSCKFYPYWFTKB-DFBJGRDBSA-N
XLogP4.20
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.07
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide (CID 23646116) is (2S)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide is CC(C)N(Cc1ccccc1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of (2S)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide?
The InChIKey is ADSCKFYPYWFTKB-DFBJGRDBSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-18(2)31(17-20-7-5-4-6-8-20)26(32)19(3)30-14-13-25(27(30)33)29-36(34,35)24-12-10-21-15-23(28)11-9-22(21)16-24/h4-12,15-16,18-19,25,29H,13-14,17H2,1-3H3/t19-,25-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide?
(2S)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide has a molecular weight of 528.07 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 23646116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).