(2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C31H39N5O5S2 — CID 23646614

IUPAC(2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)c1nc2ccccc2s1)C1CCC(N)CC1
InChIInChI=1S/C31H39N5O5S2/c1-2-43(40,41)35-24(19-20-9-4-3-5-10-20)31(39)36-18-8-12-25(36)29(38)34-27(21-14-16-22(32)17-15-21)28(37)30-33-23-11-6-7-13-26(23)42-30/h3-7,9-11,13,21-22,24-25,27,35H,2,8,12,14-19,32H2,1H3,(H,34,38)/t21?,22?,24-,25+,27-/m1/s1
InChIKeyDMDYYBQUPZKWGZ-XXCQUUDUSA-N
MW625.82 g/mol
LogP3.02
Rot. Bonds11

About (2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 23646614) has the molecular formula C31H39N5O5S2 and a molecular weight of 625.82 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID23646614
Molecular FormulaC31H39N5O5S2
Molecular Weight625.82 g/mol
Exact Mass625.24
IUPAC Name(2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)c1nc2ccccc2s1)C1CCC(N)CC1
InChIInChI=1S/C31H39N5O5S2/c1-2-43(40,41)35-24(19-20-9-4-3-5-10-20)31(39)36-18-8-12-25(36)29(38)34-27(21-14-16-22(32)17-15-21)28(37)30-33-23-11-6-7-13-26(23)42-30/h3-7,9-11,13,21-22,24-25,27,35H,2,8,12,14-19,32H2,1H3,(H,34,38)/t21?,22?,24-,25+,27-/m1/s1
InChIKeyDMDYYBQUPZKWGZ-XXCQUUDUSA-N
XLogP3.02
TPSA151.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.82
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-hydroxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11169044
(2S)-N-[(1S)-1-(4-aminocyclohexyl)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 10252806
(2S)-N-[1-(1,3-benzothiazol-2-yl)-3-(3-methanehydrazonoylphenyl)-1-oxopropan-2-yl]-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 139930679
benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 15385777
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646582
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 70044265
(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11376076
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide
CID 11250715
(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 118720337
1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 67652819
CID 53495893
CID 53495893
methyl (2S)-2-[[(2R)-1-[(2S)-2-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 167596044

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 23646614) is (2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)c1nc2ccccc2s1)C1CCC(N)CC1.
What is the InChIKey of (2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is DMDYYBQUPZKWGZ-XXCQUUDUSA-N. The full InChI is InChI=1S/C31H39N5O5S2/c1-2-43(40,41)35-24(19-20-9-4-3-5-10-20)31(39)36-18-8-12-25(36)29(38)34-27(21-14-16-22(32)17-15-21)28(37)30-33-23-11-6-7-13-26(23)42-30/h3-7,9-11,13,21-22,24-25,27,35H,2,8,12,14-19,32H2,1H3,(H,34,38)/t21?,22?,24-,25+,27-/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 625.82 g/mol, XLogP of 3.02, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23646614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).