tert-butyl (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoate

C27H30ClN3O5S — CID 69220896

IUPACtert-butyl (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)N1CC[C@H](N(Cc2ccccn2)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C27H30ClN3O5S/c1-18(26(33)36-27(2,3)4)30-14-12-24(25(30)32)31(17-22-7-5-6-13-29-22)37(34,35)23-11-9-19-15-21(28)10-8-20(19)16-23/h5-11,13,15-16,18,24H,12,14,17H2,1-4H3/t18-,24-/m0/s1
InChIKeySJGCGUMSFPENLM-UUOWRZLLSA-N
MW544.07 g/mol
LogP4.41
Rot. Bonds7

About tert-butyl (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoate

tert-butyl (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoate (PubChem CID 69220896) has the molecular formula C27H30ClN3O5S and a molecular weight of 544.07 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoate
PubChem CID69220896
Molecular FormulaC27H30ClN3O5S
Molecular Weight544.07 g/mol
Exact Mass543.16
IUPAC Nametert-butyl (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)N1CC[C@H](N(Cc2ccccn2)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C27H30ClN3O5S/c1-18(26(33)36-27(2,3)4)30-14-12-24(25(30)32)31(17-22-7-5-6-13-29-22)37(34,35)23-11-9-19-15-21(28)10-8-20(19)16-23/h5-11,13,15-16,18,24H,12,14,17H2,1-4H3/t18-,24-/m0/s1
InChIKeySJGCGUMSFPENLM-UUOWRZLLSA-N
XLogP4.41
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.07
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoic acid
CID 22016949
tert-butyl N-[2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl]carbamate
CID 91417722
(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide
CID 10239102
(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide
CID 69361639
(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-hydroxyethyl)-N-methylpropanamide
CID 69360293
2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid
CID 10279694
6-chloro-N-(furan-2-ylmethyl)-N-[1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 91500940
2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide
CID 10144418
2-[[(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-propan-2-ylamino]ethyl-tert-butylcarbamic acid
CID 69362522
6-chloro-N-methyl-N-[(3R)-2-oxo-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69331766
2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(3,5-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide
CID 10143974
(2S)-2-[(3S)-3-[(3-amino-3-oxopropyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide
CID 10240164

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoate (CID 69220896) is tert-butyl (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoate is C[C@@H](C(=O)OC(C)(C)C)N1CC[C@H](N(Cc2ccccn2)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of tert-butyl (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoate?
The InChIKey is SJGCGUMSFPENLM-UUOWRZLLSA-N. The full InChI is InChI=1S/C27H30ClN3O5S/c1-18(26(33)36-27(2,3)4)30-14-12-24(25(30)32)31(17-22-7-5-6-13-29-22)37(34,35)23-11-9-19-15-21(28)10-8-20(19)16-23/h5-11,13,15-16,18,24H,12,14,17H2,1-4H3/t18-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoate?
tert-butyl (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoate has a molecular weight of 544.07 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 69220896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).