(3aR,6S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide

C24H36N4O4S — CID 163532161

IUPAC(3aR,6S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1CN(S(C)(=O)=O)[C@@H]2CCN(C(=O)[C@@H](N)C3CCCCC3)C12)c1ccccc1
InChIInChI=1S/C24H36N4O4S/c1-16(17-9-5-3-6-10-17)26-23(29)19-15-28(33(2,31)32)20-13-14-27(22(19)20)24(30)21(25)18-11-7-4-8-12-18/h3,5-6,9-10,16,18-22H,4,7-8,11-15,25H2,1-2H3,(H,26,29)/t16-,19+,20-,21+,22?/m1/s1
InChIKeyDTXCFARJLUXRHB-FZDQLYAASA-N
MW476.64 g/mol
LogP1.63
Rot. Bonds6

About (3aR,6S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide

(3aR,6S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide (PubChem CID 163532161) has the molecular formula C24H36N4O4S and a molecular weight of 476.64 g/mol. Its IUPAC name is (3aR,6S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide.

Molecular Properties

Compound Name(3aR,6S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
PubChem CID163532161
Molecular FormulaC24H36N4O4S
Molecular Weight476.64 g/mol
Exact Mass476.25
IUPAC Name(3aR,6S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1CN(S(C)(=O)=O)[C@@H]2CCN(C(=O)[C@@H](N)C3CCCCC3)C12)c1ccccc1
InChIInChI=1S/C24H36N4O4S/c1-16(17-9-5-3-6-10-17)26-23(29)19-15-28(33(2,31)32)20-13-14-27(22(19)20)24(30)21(25)18-11-7-4-8-12-18/h3,5-6,9-10,16,18-22H,4,7-8,11-15,25H2,1-2H3,(H,26,29)/t16-,19+,20-,21+,22?/m1/s1
InChIKeyDTXCFARJLUXRHB-FZDQLYAASA-N
XLogP1.63
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,6S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide with MolForge

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Related Compounds

benzyl N-[1-[[1-cyclohexyl-2-[4-methylsulfonyl-6-(1-phenylethylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67282662
methyl 2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carbonyl]amino]-3-phenylpropanoate
CID 67280917
(6R)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid
CID 118913925
N-cyclohexyl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
CID 67280915
(3S)-1-methylsulfonyl-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 7319798
2-amino-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide
CID 79001242
(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
CID 67478002
1-[2-cyclohexyl-2-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid
CID 90737588
1-(benzenesulfonyl)-N-(1-phenylethyl)piperidine-2-carboxamide
CID 17414721
2-amino-N-[(1S)-1-phenylethyl]cyclopentane-1-carboxamide
CID 64851455
N-(1-phenylethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline-4-carboxamide
CID 42800674
(2S)-1-methyl-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 12739440

Frequently Asked Questions

What is the IUPAC name of (3aR,6S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide?
The IUPAC name of (3aR,6S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide (CID 163532161) is (3aR,6S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide.
What is the SMILES notation for (3aR,6S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide?
The canonical SMILES for (3aR,6S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide is C[C@@H](NC(=O)[C@H]1CN(S(C)(=O)=O)[C@@H]2CCN(C(=O)[C@@H](N)C3CCCCC3)C12)c1ccccc1.
What is the InChIKey of (3aR,6S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide?
The InChIKey is DTXCFARJLUXRHB-FZDQLYAASA-N. The full InChI is InChI=1S/C24H36N4O4S/c1-16(17-9-5-3-6-10-17)26-23(29)19-15-28(33(2,31)32)20-13-14-27(22(19)20)24(30)21(25)18-11-7-4-8-12-18/h3,5-6,9-10,16,18-22H,4,7-8,11-15,25H2,1-2H3,(H,26,29)/t16-,19+,20-,21+,22?/m1/s1.
What are the key properties of (3aR,6S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide?
(3aR,6S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide has a molecular weight of 476.64 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide is sourced from PubChem (CID 163532161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).