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

C26H38FN5O4 — CID 67606944

IUPAC1-[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
SMILESCNC(=O)N1CC(Oc2ccc(F)cc2)C2C1CCN2C(=O)C(NC(=O)C(C)NC)C1CCCCC1
InChIInChI=1S/C26H38FN5O4/c1-16(28-2)24(33)30-22(17-7-5-4-6-8-17)25(34)31-14-13-20-23(31)21(15-32(20)26(35)29-3)36-19-11-9-18(27)10-12-19/h9-12,16-17,20-23,28H,4-8,13-15H2,1-3H3,(H,29,35)(H,30,33)
InChIKeyMDJNNVQIYYHOBX-UHFFFAOYSA-N
MW503.62 g/mol
LogP1.87
Rot. Bonds7

About 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

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 (PubChem CID 67606944) has the molecular formula C26H38FN5O4 and a molecular weight of 503.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID67606944
Molecular FormulaC26H38FN5O4
Molecular Weight503.62 g/mol
Exact Mass503.29
IUPAC Name1-[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
SMILESCNC(=O)N1CC(Oc2ccc(F)cc2)C2C1CCN2C(=O)C(NC(=O)C(C)NC)C1CCCCC1
InChIInChI=1S/C26H38FN5O4/c1-16(28-2)24(33)30-22(17-7-5-4-6-8-17)25(34)31-14-13-20-23(31)21(15-32(20)26(35)29-3)36-19-11-9-18(27)10-12-19/h9-12,16-17,20-23,28H,4-8,13-15H2,1-3H3,(H,29,35)(H,30,33)
InChIKeyMDJNNVQIYYHOBX-UHFFFAOYSA-N
XLogP1.87
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(2S)-N-[(2S,3R)-1-[(3aR,6S,6aS)-6-(4-fluorophenoxy)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 67892132
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(2,2,2-trifluoroacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 45137796
tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67609028
[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate
CID 67607618
tert-butyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67607014
1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide
CID 75301002
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
N-[1-cyclohexyl-2-[2-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 25066773
(2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 143960887
(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
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluoro-N-methylanilino)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 24857541
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 45137640

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)N1CC(Oc2ccc(F)cc2)C2C1CCN2C(=O)C(NC(=O)C(C)NC)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is MDJNNVQIYYHOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN5O4/c1-16(28-2)24(33)30-22(17-7-5-4-6-8-17)25(34)31-14-13-20-23(31)21(15-32(20)26(35)29-3)36-19-11-9-18(27)10-12-19/h9-12,16-17,20-23,28H,4-8,13-15H2,1-3H3,(H,29,35)(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 503.62 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 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]-6-(4-fluorophenoxy)-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide is sourced from PubChem (CID 67606944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).