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

C26H45N5O5S — CID 67280915

IUPACN-cyclohexyl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2C1C(C(=O)NC1CCCCC1)CN2S(C)(=O)=O)C1CCCCC1
InChIInChI=1S/C26H45N5O5S/c1-17(27-2)24(32)29-22(18-10-6-4-7-11-18)26(34)30-15-14-21-23(30)20(16-31(21)37(3,35)36)25(33)28-19-12-8-5-9-13-19/h17-23,27H,4-16H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyUZOLNASCOHMBCH-UHFFFAOYSA-N
MW539.74 g/mol
LogP0.97
Rot. Bonds8

About 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

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 (PubChem CID 67280915) has the molecular formula C26H45N5O5S and a molecular weight of 539.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-cyclohexyl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
PubChem CID67280915
Molecular FormulaC26H45N5O5S
Molecular Weight539.74 g/mol
Exact Mass539.31
IUPAC NameN-cyclohexyl-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2C1C(C(=O)NC1CCCCC1)CN2S(C)(=O)=O)C1CCCCC1
InChIInChI=1S/C26H45N5O5S/c1-17(27-2)24(32)29-22(18-10-6-4-7-11-18)26(34)30-15-14-21-23(30)20(16-31(21)37(3,35)36)25(33)28-19-12-8-5-9-13-19/h17-23,27H,4-16H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyUZOLNASCOHMBCH-UHFFFAOYSA-N
XLogP0.97
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.74
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
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
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
(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
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
1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrobromide
CID 175808020
1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide
CID 75300934
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 70943025
(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
(2S)-N-[(1S)-2-[(2R,4S)-4-acetamido-2-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 70943022
(2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
CID 58446132
1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(4-fluorophenoxy)-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 67606944

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(C)C(=O)NC(C(=O)N1CCC2C1C(C(=O)NC1CCCCC1)CN2S(C)(=O)=O)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is UZOLNASCOHMBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N5O5S/c1-17(27-2)24(32)29-22(18-10-6-4-7-11-18)26(34)30-15-14-21-23(30)20(16-31(21)37(3,35)36)25(33)28-19-12-8-5-9-13-19/h17-23,27H,4-16H2,1-3H3,(H,28,33)(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 539.74 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67280915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).