(3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C29H43N5O5 — CID 172907158

IUPAC(3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1C[C@]2(C)CCC[C@]2(C)[C@H]1C(=O)O
InChIInChI=1S/C29H43N5O5/c1-27(2,3)21(25(37)34-17-28(4)12-9-13-29(28,5)22(34)26(38)39)33-24(36)20(18-10-7-6-8-11-18)32-23(35)19-16-30-14-15-31-19/h14-16,18,20-22H,6-13,17H2,1-5H3,(H,32,35)(H,33,36)(H,38,39)/t20-,21-,22-,28+,29-/m1/s1
InChIKeyHNFOUDCRRLMGPT-KPGVMOMQSA-N
MW541.69 g/mol
LogP3.18
Rot. Bonds7

About (3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

(3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 172907158) has the molecular formula C29H43N5O5 and a molecular weight of 541.69 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID172907158
Molecular FormulaC29H43N5O5
Molecular Weight541.69 g/mol
Exact Mass541.33
IUPAC Name(3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1C[C@]2(C)CCC[C@]2(C)[C@H]1C(=O)O
InChIInChI=1S/C29H43N5O5/c1-27(2,3)21(25(37)34-17-28(4)12-9-13-29(28,5)22(34)26(38)39)33-24(36)20(18-10-7-6-8-11-18)32-23(35)19-16-30-14-15-31-19/h14-16,18,20-22H,6-13,17H2,1-5H3,(H,32,35)(H,33,36)(H,38,39)/t20-,21-,22-,28+,29-/m1/s1
InChIKeyHNFOUDCRRLMGPT-KPGVMOMQSA-N
XLogP3.18
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

N-[1-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 170035929
2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid
CID 67395867
(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
CID 58699798
(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 70828067
(3S,3aS,6aR)-2-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 66656972
4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 69266188
(8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid
CID 59721496
(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
CID 162171090
tert-butyl 2-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 74074000
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11377338
(2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766670
(1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 6483328

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 172907158) is (3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CC(C)(C)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1C[C@]2(C)CCC[C@]2(C)[C@H]1C(=O)O.
What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is HNFOUDCRRLMGPT-KPGVMOMQSA-N. The full InChI is InChI=1S/C29H43N5O5/c1-27(2,3)21(25(37)34-17-28(4)12-9-13-29(28,5)22(34)26(38)39)33-24(36)20(18-10-7-6-8-11-18)32-23(35)19-16-30-14-15-31-19/h14-16,18,20-22H,6-13,17H2,1-5H3,(H,32,35)(H,33,36)(H,38,39)/t20-,21-,22-,28+,29-/m1/s1.
What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
(3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 541.69 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 172907158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).