(3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C29H43N5O5 — CID 90269559

IUPAC(3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESC=C(N[C@H](C(=O)N1CC2CCCC2[C@H]1C(=O)O)C(C)(CC)OC)C(NC(=O)c1cnccn1)C1CCCCC1
InChIInChI=1S/C29H43N5O5/c1-5-29(3,39-4)25(27(36)34-17-20-12-9-13-21(20)24(34)28(37)38)32-18(2)23(19-10-7-6-8-11-19)33-26(35)22-16-30-14-15-31-22/h14-16,19-21,23-25,32H,2,5-13,17H2,1,3-4H3,(H,33,35)(H,37,38)/t20?,21?,23?,24-,25+,29?/m0/s1
InChIKeyPWIOODMNKRRWIZ-ZPDIPMBUSA-N
MW541.69 g/mol
LogP3.15
Rot. Bonds11

About (3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

(3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 90269559) has the molecular formula C29H43N5O5 and a molecular weight of 541.69 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID90269559
Molecular FormulaC29H43N5O5
Molecular Weight541.69 g/mol
Exact Mass541.33
IUPAC Name(3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESC=C(N[C@H](C(=O)N1CC2CCCC2[C@H]1C(=O)O)C(C)(CC)OC)C(NC(=O)c1cnccn1)C1CCCCC1
InChIInChI=1S/C29H43N5O5/c1-5-29(3,39-4)25(27(36)34-17-20-12-9-13-21(20)24(34)28(37)38)32-18(2)23(19-10-7-6-8-11-19)33-26(35)22-16-30-14-15-31-22/h14-16,19-21,23-25,32H,2,5-13,17H2,1,3-4H3,(H,33,35)(H,37,38)/t20?,21?,23?,24-,25+,29?/m0/s1
InChIKeyPWIOODMNKRRWIZ-ZPDIPMBUSA-N
XLogP3.15
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

(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
(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
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
(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid
CID 90269503
(3aS,6aR)-2-[(2R)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 70913366
(3S,3aR,6aS)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59428264
(3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59428223
(3S,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 58766820
(3S,3aS,6aR)-2-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 68649584
(3R,3aR,6aR)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59428253
ethyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59519819
(3S,3aS,6aR)-2-[(2R)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 10190243

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 90269559) is (3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is C=C(N[C@H](C(=O)N1CC2CCCC2[C@H]1C(=O)O)C(C)(CC)OC)C(NC(=O)c1cnccn1)C1CCCCC1.
What is the InChIKey of (3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is PWIOODMNKRRWIZ-ZPDIPMBUSA-N. The full InChI is InChI=1S/C29H43N5O5/c1-5-29(3,39-4)25(27(36)34-17-20-12-9-13-21(20)24(34)28(37)38)32-18(2)23(19-10-7-6-8-11-19)33-26(35)22-16-30-14-15-31-22/h14-16,19-21,23-25,32H,2,5-13,17H2,1,3-4H3,(H,33,35)(H,37,38)/t20?,21?,23?,24-,25+,29?/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
(3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 541.69 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 90269559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).