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

C25H37N5O3 — CID 75300934

IUPAC1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2NCC(C(=O)Nc3ccccc3)C21)C1CCCCC1
InChIInChI=1S/C25H37N5O3/c1-16(26-2)23(31)29-21(17-9-5-3-6-10-17)25(33)30-14-13-20-22(30)19(15-27-20)24(32)28-18-11-7-4-8-12-18/h4,7-8,11-12,16-17,19-22,26-27H,3,5-6,9-10,13-15H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyXZVGZDJJCDYGAO-UHFFFAOYSA-N
MW455.60 g/mol
LogP1.49
Rot. Bonds7

About 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

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 (PubChem CID 75300934) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide
PubChem CID75300934
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2NCC(C(=O)Nc3ccccc3)C21)C1CCCCC1
InChIInChI=1S/C25H37N5O3/c1-16(26-2)23(31)29-21(17-9-5-3-6-10-17)25(33)30-14-13-20-22(30)19(15-27-20)24(32)28-18-11-7-4-8-12-18/h4,7-8,11-12,16-17,19-22,26-27H,3,5-6,9-10,13-15H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyXZVGZDJJCDYGAO-UHFFFAOYSA-N
XLogP1.49
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-[1-cyclohexyl-2-oxo-2-(6-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)ethyl]-2-(methylamino)propanamide
CID 75288174
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 45138851
1-[3-cyclohexyl-3-[2-(methylamino)propanoylamino]-2-oxopropyl]sulfonyl-N-(2,3-dihydro-1H-inden-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-6-carboxamide
CID 67280946
1-[2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-N-phenylpyrrolidine-2-carboxamide
CID 91170695
(1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 90040801
(2R)-N-[(1S)-2-[(3aR,7aS)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11525646
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 70943025
(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
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
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911772
(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911845

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(C)C(=O)NC(C(=O)N1CCC2NCC(C(=O)Nc3ccccc3)C21)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is XZVGZDJJCDYGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-16(26-2)23(31)29-21(17-9-5-3-6-10-17)25(33)30-14-13-20-22(30)19(15-27-20)24(32)28-18-11-7-4-8-12-18/h4,7-8,11-12,16-17,19-22,26-27H,3,5-6,9-10,13-15H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 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?
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 has a molecular weight of 455.60 g/mol, XLogP of 1.49, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75300934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).