(6S,8aS)-N-[(1S)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide

C30H35N5O5S2 — CID 11758428

IUPAC(6S,8aS)-N-[(1S)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILESNC1CCC([C@H](NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)C(=O)c2nc3ccccc3s2)CC1
InChIInChI=1S/C30H35N5O5S2/c31-21-12-10-20(11-13-21)27(28(37)30-32-23-8-4-5-9-25(23)41-30)33-29(38)24-15-14-22-16-34(17-26(36)35(22)24)42(39,40)18-19-6-2-1-3-7-19/h1-9,20-22,24,27H,10-18,31H2,(H,33,38)/t20?,21?,22-,24-,27-/m0/s1
InChIKeyCTKFXSVIDQTFTB-FTDQJEOFSA-N
MW609.77 g/mol
LogP2.69
Rot. Bonds8

About (6S,8aS)-N-[(1S)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide

(6S,8aS)-N-[(1S)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 11758428) has the molecular formula C30H35N5O5S2 and a molecular weight of 609.77 g/mol. Its IUPAC name is (6S,8aS)-N-[(1S)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name(6S,8aS)-N-[(1S)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID11758428
Molecular FormulaC30H35N5O5S2
Molecular Weight609.77 g/mol
Exact Mass609.21
IUPAC Name(6S,8aS)-N-[(1S)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILESNC1CCC([C@H](NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)C(=O)c2nc3ccccc3s2)CC1
InChIInChI=1S/C30H35N5O5S2/c31-21-12-10-20(11-13-21)27(28(37)30-32-23-8-4-5-9-25(23)41-30)33-29(38)24-15-14-22-16-34(17-26(36)35(22)24)42(39,40)18-19-6-2-1-3-7-19/h1-9,20-22,24,27H,10-18,31H2,(H,33,38)/t20?,21?,22-,24-,27-/m0/s1
InChIKeyCTKFXSVIDQTFTB-FTDQJEOFSA-N
XLogP2.69
TPSA142.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.77
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6S,8aS)-N-[(1S)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 9850077
Rwj-50353
CID 9872263
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11444632
Ms-QFR-Kbt
CID 135169285
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11227031
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 11365611
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646580
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646582
2-{[(2R)-1-[(2S)-2-{[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino}acetic acid
CID 23646586
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 23646588
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide
CID 23646594
(2S)-N-[5-carbamimidamido-1-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646610

Frequently Asked Questions

What is the IUPAC name of (6S,8aS)-N-[(1S)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of (6S,8aS)-N-[(1S)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide (CID 11758428) is (6S,8aS)-N-[(1S)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for (6S,8aS)-N-[(1S)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for (6S,8aS)-N-[(1S)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide is NC1CCC([C@H](NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)C(=O)c2nc3ccccc3s2)CC1.
What is the InChIKey of (6S,8aS)-N-[(1S)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is CTKFXSVIDQTFTB-FTDQJEOFSA-N. The full InChI is InChI=1S/C30H35N5O5S2/c31-21-12-10-20(11-13-21)27(28(37)30-32-23-8-4-5-9-25(23)41-30)33-29(38)24-15-14-22-16-34(17-26(36)35(22)24)42(39,40)18-19-6-2-1-3-7-19/h1-9,20-22,24,27H,10-18,31H2,(H,33,38)/t20?,21?,22-,24-,27-/m0/s1.
What are the key properties of (6S,8aS)-N-[(1S)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
(6S,8aS)-N-[(1S)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 609.77 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aS)-N-[(1S)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 11758428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).