(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide

C22H27ClN4O5S — CID 10239102

IUPAC(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C22H27ClN4O5S/c1-4-25(3)21(29)14(2)26-10-9-19(22(26)30)27(13-20(24)28)33(31,32)18-8-6-15-11-17(23)7-5-16(15)12-18/h5-8,11-12,14,19H,4,9-10,13H2,1-3H3,(H2,24,28)/t14-,19-/m0/s1
InChIKeyWLMUXXMFDQETHR-LIRRHRJNSA-N
MW495.00 g/mol
LogP1.44
Rot. Bonds8

About (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide

(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide (PubChem CID 10239102) has the molecular formula C22H27ClN4O5S and a molecular weight of 495.00 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide
PubChem CID10239102
Molecular FormulaC22H27ClN4O5S
Molecular Weight495.00 g/mol
Exact Mass494.14
IUPAC Name(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C22H27ClN4O5S/c1-4-25(3)21(29)14(2)26-10-9-19(22(26)30)27(13-20(24)28)33(31,32)18-8-6-15-11-17(23)7-5-16(15)12-18/h5-8,11-12,14,19H,4,9-10,13H2,1-3H3,(H2,24,28)/t14-,19-/m0/s1
InChIKeyWLMUXXMFDQETHR-LIRRHRJNSA-N
XLogP1.44
TPSA121.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(alphas,3S)-3-[[(6-chloro-2-naphthalenyl)sulfonyl]amino]-alpha-methyl-N-(1-methylethyl)-N-[2-[(methylsulfonyl)amino]ethyl]-2-oxo-1-pyrrolidineacetamide
CID 9549260
P4 alanylamide pyrrolidin-2-one 49
CID 10152813
6-Chloro-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-N-(2-oxobutyl)naphthalene-2-sulfonamide
CID 10187006
P4 alanylamide pyrrolidin-2-one 51
CID 10196732
P4 alanylamide pyrrolidin-2-one 50
CID 10311760
P4 alanylamide pyrrolidin-2-one 52
CID 23646123
P4 alanylamide pyrrolidin-2-one 53
CID 23646124
P4 alanylamide pyrrolidin-2-one 54
CID 23646125
6-chloro-N-{(3S)-1-[(1S)-1-methyl-2-oxo-2-piperidin-1-ylethyl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulfonamide
CID 23646130
6-Chloro-N-{(3S)-1-[(1S)-1-methyl-2-(4-morpholinyl)-2-oxo ethyl]-2-oxo-3-pyrrolidinyl}-2-naphthalenesulfonamide
CID 6852168
P4 alanylamide pyrrolidin-2-one 55
CID 23646126
P4 alanylamide pyrrolidin-2-one 36
CID 10128598

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide?
The IUPAC name of (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide (CID 10239102) is (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide is CCN(C)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide?
The InChIKey is WLMUXXMFDQETHR-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H27ClN4O5S/c1-4-25(3)21(29)14(2)26-10-9-19(22(26)30)27(13-20(24)28)33(31,32)18-8-6-15-11-17(23)7-5-16(15)12-18/h5-8,11-12,14,19H,4,9-10,13H2,1-3H3,(H2,24,28)/t14-,19-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide?
(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide has a molecular weight of 495.00 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide is sourced from PubChem (CID 10239102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).