1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-hydroxy-N-propyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide

C20H37N5O4 — CID 67606682

IUPAC1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-hydroxy-N-propyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
SMILESCCCNC(=O)N1CC(O)C2C1CCN2C(=O)C(NC(=O)C(C)NC)C(C)(C)C
InChIInChI=1S/C20H37N5O4/c1-7-9-22-19(29)25-11-14(26)15-13(25)8-10-24(15)18(28)16(20(3,4)5)23-17(27)12(2)21-6/h12-16,21,26H,7-11H2,1-6H3,(H,22,29)(H,23,27)
InChIKeyIOPGPYFEPUGJPL-UHFFFAOYSA-N
MW411.55 g/mol
LogP-0.11
Rot. Bonds6

About 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-hydroxy-N-propyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide

1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-hydroxy-N-propyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide (PubChem CID 67606682) has the molecular formula C20H37N5O4 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-hydroxy-N-propyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-hydroxy-N-propyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
PubChem CID67606682
Molecular FormulaC20H37N5O4
Molecular Weight411.55 g/mol
Exact Mass411.28
IUPAC Name1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-hydroxy-N-propyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
SMILESCCCNC(=O)N1CC(O)C2C1CCN2C(=O)C(NC(=O)C(C)NC)C(C)(C)C
InChIInChI=1S/C20H37N5O4/c1-7-9-22-19(29)25-11-14(26)15-13(25)8-10-24(15)18(28)16(20(3,4)5)23-17(27)12(2)21-6/h12-16,21,26H,7-11H2,1-6H3,(H,22,29)(H,23,27)
InChIKeyIOPGPYFEPUGJPL-UHFFFAOYSA-N
XLogP-0.11
TPSA114.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-amino-3,3-dimethylbutanoyl)-6-hydroxy-N-propyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 67609207
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
[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
[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate
CID 158787490
(2S)-N-[1-[(3aR,6aS)-6-[(2,2-diphenylacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 163451362
N-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxamide
CID 126570628
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 71168276
N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]benzamide
CID 59679684
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 66608629
N-[1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1-benzofuran-3-carboxamide
CID 71094700
benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 75985699

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-hydroxy-N-propyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The IUPAC name of 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-hydroxy-N-propyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide (CID 67606682) is 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-hydroxy-N-propyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide.
What is the SMILES notation for 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-hydroxy-N-propyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The canonical SMILES for 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-hydroxy-N-propyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide is CCCNC(=O)N1CC(O)C2C1CCN2C(=O)C(NC(=O)C(C)NC)C(C)(C)C.
What is the InChIKey of 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-hydroxy-N-propyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The InChIKey is IOPGPYFEPUGJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O4/c1-7-9-22-19(29)25-11-14(26)15-13(25)8-10-24(15)18(28)16(20(3,4)5)23-17(27)12(2)21-6/h12-16,21,26H,7-11H2,1-6H3,(H,22,29)(H,23,27).
What are the key properties of 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-hydroxy-N-propyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-hydroxy-N-propyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide has a molecular weight of 411.55 g/mol, XLogP of -0.11, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-hydroxy-N-propyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide is sourced from PubChem (CID 67606682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).