(2S)-N-[(2S)-1-[(3aS,6aR)-3-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide

C25H36N4O4 — CID 148931451

IUPAC(2S)-N-[(2S)-1-[(3aS,6aR)-3-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide
SMILESCC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)C(C)C)C(C)C
InChIInChI=1S/C25H36N4O4/c1-14(2)19(11-21(31)20-12-26-9-10-27-20)24(32)28-22(15(3)4)25(33)29-13-17-7-6-8-18(17)23(29)16(5)30/h9-10,12,14-15,17-19,22-23H,6-8,11,13H2,1-5H3,(H,28,32)/t17-,18-,19-,22-,23?/m0/s1
InChIKeyPMAIBZRLGJPBDK-VVIUKARESA-N
MW456.59 g/mol
LogP2.68
Rot. Bonds9

About (2S)-N-[(2S)-1-[(3aS,6aR)-3-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide

(2S)-N-[(2S)-1-[(3aS,6aR)-3-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide (PubChem CID 148931451) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(3aS,6aR)-3-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(3aS,6aR)-3-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide
PubChem CID148931451
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name(2S)-N-[(2S)-1-[(3aS,6aR)-3-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide
SMILESCC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)C(C)C)C(C)C
InChIInChI=1S/C25H36N4O4/c1-14(2)19(11-21(31)20-12-26-9-10-27-20)24(32)28-22(15(3)4)25(33)29-13-17-7-6-8-18(17)23(29)16(5)30/h9-10,12,14-15,17-19,22-23H,6-8,11,13H2,1-5H3,(H,28,32)/t17-,18-,19-,22-,23?/m0/s1
InChIKeyPMAIBZRLGJPBDK-VVIUKARESA-N
XLogP2.68
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S)-1-[(3aS,6aR)-3-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide with MolForge

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Related Compounds

(2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide
CID 158782355
(2R)-N-[1-[(3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide
CID 157397328
(3aS,6aR)-N-[1-(cyclobutylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 66694181
(3S,3aS,6aR)-N-[1-[[(2S)-butan-2-yl]amino]-1,2-dioxopentan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 3009735
(3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 10146817
(2S)-2-[[(4S)-4-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]propanoic acid
CID 10283877
(3S)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 21149018
(2R)-N-[(2S)-1-[(3S,3aS,6aR)-6-oxo-3-(4,5,8-trioxo-3-propylnonanoyl)-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide
CID 159952199
(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 3009733
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 59519647
(2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxopentan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide
CID 159467477
(3S,3aS,6aR)-N-[(3S)-1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclopentyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 158729081

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(3aS,6aR)-3-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(3aS,6aR)-3-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide (CID 148931451) is (2S)-N-[(2S)-1-[(3aS,6aR)-3-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(3aS,6aR)-3-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(3aS,6aR)-3-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide is CC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)C(C)C)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[(3aS,6aR)-3-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide?
The InChIKey is PMAIBZRLGJPBDK-VVIUKARESA-N. The full InChI is InChI=1S/C25H36N4O4/c1-14(2)19(11-21(31)20-12-26-9-10-27-20)24(32)28-22(15(3)4)25(33)29-13-17-7-6-8-18(17)23(29)16(5)30/h9-10,12,14-15,17-19,22-23H,6-8,11,13H2,1-5H3,(H,28,32)/t17-,18-,19-,22-,23?/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(3aS,6aR)-3-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide?
(2S)-N-[(2S)-1-[(3aS,6aR)-3-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide has a molecular weight of 456.59 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(3aS,6aR)-3-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide is sourced from PubChem (CID 148931451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).