(2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide

C25H41N5O5S2 — CID 11146092

IUPAC(2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide
SMILESCCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nccs1
InChIInChI=1S/C25H41N5O5S2/c1-2-37(34,35)29-20(17-18-9-4-3-5-10-18)25(33)30-15-8-12-21(30)23(32)28-19(11-6-7-13-26)22(31)24-27-14-16-36-24/h14,16,18-21,29H,2-13,15,17,26H2,1H3,(H,28,32)/t19-,20+,21-/m0/s1
InChIKeyKEXNRHUZOQEOLZ-HBMCJLEFSA-N
MW555.77 g/mol
LogP2.21
Rot. Bonds14

About (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 11146092) has the molecular formula C25H41N5O5S2 and a molecular weight of 555.77 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide
PubChem CID11146092
Molecular FormulaC25H41N5O5S2
Molecular Weight555.77 g/mol
Exact Mass555.25
IUPAC Name(2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide
SMILESCCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nccs1
InChIInChI=1S/C25H41N5O5S2/c1-2-37(34,35)29-20(17-18-9-4-3-5-10-18)25(33)30-15-8-12-21(30)23(32)28-19(11-6-7-13-26)22(31)24-27-14-16-36-24/h14,16,18-21,29H,2-13,15,17,26H2,1H3,(H,28,32)/t19-,20+,21-/m0/s1
InChIKeyKEXNRHUZOQEOLZ-HBMCJLEFSA-N
XLogP2.21
TPSA151.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.77
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide with MolForge

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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
[(S)-1-((2S,3aS,7aS)-Octahydro-indole-2-carbonyl)-pyrrolidin-2-yl]-thiazol-2-yl-methanone; hydrochloride
CID 10336929
(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
(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
EtSO2-D-Cha-Pro-DL-Ala(4-piperidyl)-thiazol-2-yl
CID 15515689
EtSO2-D-Cha-Pro-Ala(4-piperidyl)-thiazol-2-yl
CID 15515690
((R)-2-Cyclohexyl-1-{methyl-[(2-oxo-1-piperidin-4-ylmethyl-2-thiazol-2-yl-ethylcarbamoyl)-methyl]-carbamoyl}-ethylamino)-acetic acid
CID 44273614
Mes-D-Arg-Gly-Arg-thiazol-2-yl
CID 44453414
H-Oic-Pro-thiazol-2-yl.HCl
CID 45265675
(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)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide (CID 11146092) is (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide is CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nccs1.
What is the InChIKey of (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is KEXNRHUZOQEOLZ-HBMCJLEFSA-N. The full InChI is InChI=1S/C25H41N5O5S2/c1-2-37(34,35)29-20(17-18-9-4-3-5-10-18)25(33)30-15-8-12-21(30)23(32)28-19(11-6-7-13-26)22(31)24-27-14-16-36-24/h14,16,18-21,29H,2-13,15,17,26H2,1H3,(H,28,32)/t19-,20+,21-/m0/s1.
What are the key properties of (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 555.77 g/mol, XLogP of 2.21, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11146092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).