(2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide

C27H43N5O5S2 — CID 15515690

IUPAC(2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide
SMILESCCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCNCC1)C(=O)c1nccs1
InChIInChI=1S/C27H43N5O5S2/c1-2-39(36,37)31-22(18-19-7-4-3-5-8-19)27(35)32-15-6-9-23(32)25(34)30-21(17-20-10-12-28-13-11-20)24(33)26-29-14-16-38-26/h14,16,19-23,28,31H,2-13,15,17-18H2,1H3,(H,30,34)/t21-,22+,23-/m0/s1
InChIKeyQKNLMIPXSWFEPI-ZRBLBEILSA-N
MW581.81 g/mol
LogP2.47
Rot. Bonds12

About (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 15515690) has the molecular formula C27H43N5O5S2 and a molecular weight of 581.81 g/mol. Its IUPAC name is (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide
PubChem CID15515690
Molecular FormulaC27H43N5O5S2
Molecular Weight581.81 g/mol
Exact Mass581.27
IUPAC Name(2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide
SMILESCCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCNCC1)C(=O)c1nccs1
InChIInChI=1S/C27H43N5O5S2/c1-2-39(36,37)31-22(18-19-7-4-3-5-8-19)27(35)32-15-6-9-23(32)25(34)30-21(17-20-10-12-28-13-11-20)24(33)26-29-14-16-38-26/h14,16,19-23,28,31H,2-13,15,17-18H2,1H3,(H,30,34)/t21-,22+,23-/m0/s1
InChIKeyQKNLMIPXSWFEPI-ZRBLBEILSA-N
XLogP2.47
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.81
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-amino-2-cyclohexyl-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]ethanone
CID 10245529
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11479066
(6S,8aS)-2-(3-cyclohexylpropanoyl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44338606
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46885451
(S)-N-((S)-6-amino-1-oxo-1-(thiazol-2-yl)hexan-2-yl)-1-((R)-2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide
CID 10863550
2-Amino-N-{[5-amino-1-(thiazole-2-carbonyl)-pentylcarbamoyl]-methyl}-3-cyclohexyl-N-cyclopropyl-propionamide
CID 10917579
(2-{2-[5-Amino-1-(thiazole-2-carbonyl)-pentylcarbamoyl]-pyrrolidin-1-yl}-1-cyclohexylmethyl-2-oxo-ethylamino)-acetic acid
CID 10929422
1-(3-Cyclohexyl-2-ethanesulfonylamino-propionyl)-pyrrolidine-2-carboxylic acid [5-amino-1-(thiazole-2-carbonyl)-pentyl]-amide
CID 11146092
EtSO2-D-Cha-Pro-DL-Ala(4-piperidyl)-thiazol-2-yl
CID 15515689
((R)-2-Cyclohexyl-1-{methyl-[(2-oxo-1-piperidin-4-ylmethyl-2-thiazol-2-yl-ethylcarbamoyl)-methyl]-carbamoyl}-ethylamino)-acetic acid
CID 44273614
N-[(R)-4-Guanidino-1-(thiazole-2-carbonyl)-butyl]-2-[2-oxo-3-(2-piperidin-4-yl-ethyl)-piperidin-1-yl]-acetamide
CID 44376385
(2R)-2-amino-2-cyclohexyl-1-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]ethanone
CID 70685028

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide (CID 15515690) is (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide is CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCNCC1)C(=O)c1nccs1.
What is the InChIKey of (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is QKNLMIPXSWFEPI-ZRBLBEILSA-N. The full InChI is InChI=1S/C27H43N5O5S2/c1-2-39(36,37)31-22(18-19-7-4-3-5-8-19)27(35)32-15-6-9-23(32)25(34)30-21(17-20-10-12-28-13-11-20)24(33)26-29-14-16-38-26/h14,16,19-23,28,31H,2-13,15,17-18H2,1H3,(H,30,34)/t21-,22+,23-/m0/s1.
What are the key properties of (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 581.81 g/mol, XLogP of 2.47, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 15515690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).