(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-3-enoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C23H29N5O5 — CID 142118774

IUPAC(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-3-enoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESC=C(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(=O)N1C[C@@H]2C=CC[C@@H]2C1C(=O)O
InChIInChI=1S/C23H29N5O5/c1-12(2)17(26-20(29)16-10-24-8-9-25-16)21(30)27-18(13(3)4)22(31)28-11-14-6-5-7-15(14)19(28)23(32)33/h5-6,8-10,12,14-15,17-19H,3,7,11H2,1-2,4H3,(H,26,29)(H,27,30)(H,32,33)/t14-,15-,17-,18-,19?/m0/s1
InChIKeyVMHRLWFIVKYRLX-DUUFSRSUSA-N
MW455.52 g/mol
LogP0.78
Rot. Bonds8

About (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-3-enoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-3-enoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 142118774) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-3-enoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-3-enoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID142118774
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-3-enoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESC=C(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(=O)N1C[C@@H]2C=CC[C@@H]2C1C(=O)O
InChIInChI=1S/C23H29N5O5/c1-12(2)17(26-20(29)16-10-24-8-9-25-16)21(30)27-18(13(3)4)22(31)28-11-14-6-5-7-15(14)19(28)23(32)33/h5-6,8-10,12,14-15,17-19H,3,7,11H2,1-2,4H3,(H,26,29)(H,27,30)(H,32,33)/t14-,15-,17-,18-,19?/m0/s1
InChIKeyVMHRLWFIVKYRLX-DUUFSRSUSA-N
XLogP0.78
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-3-enoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

N-[1-[[(2S)-butan-2-yl]amino]-2-hydroxy-1-oxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59356517
(3S,3aS,6aR)-N-[1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59519821
(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
CID 10146964
(3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 59519861
N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
CID 70340110
(2R)-N-[1-[(3aS)-3-[(7R)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide
CID 160591886
(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
(2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide
CID 160899377
(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
N-[(2S)-1-[[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
CID 142118530
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-3-enoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-3-enoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 142118774) is (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-3-enoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-3-enoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-3-enoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is C=C(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(=O)N1C[C@@H]2C=CC[C@@H]2C1C(=O)O.
What is the InChIKey of (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-3-enoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is VMHRLWFIVKYRLX-DUUFSRSUSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-12(2)17(26-20(29)16-10-24-8-9-25-16)21(30)27-18(13(3)4)22(31)28-11-14-6-5-7-15(14)19(28)23(32)33/h5-6,8-10,12,14-15,17-19H,3,7,11H2,1-2,4H3,(H,26,29)(H,27,30)(H,32,33)/t14-,15-,17-,18-,19?/m0/s1.
What are the key properties of (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-3-enoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-3-enoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 455.52 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-3-enoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 142118774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).