(2R)-N-[(5Z,7S)-1-(3,3-dimethylbutyl)-6-[(Z)-3-fluoroprop-1-enyl]-5-methyl-1-azacyclododec-5-en-7-yl]-5-oxopyrrolidine-2-carboxamide

C26H44FN3O2 — CID 143532999

IUPAC(2R)-N-[(5Z,7S)-1-(3,3-dimethylbutyl)-6-[(Z)-3-fluoroprop-1-enyl]-5-methyl-1-azacyclododec-5-en-7-yl]-5-oxopyrrolidine-2-carboxamide
SMILESC/C1=C(\C=C/CF)[C@@H](NC(=O)[C@H]2CCC(=O)N2)CCCCCN(CCC(C)(C)C)CCC1
InChIInChI=1S/C26H44FN3O2/c1-20-10-9-18-30(19-15-26(2,3)4)17-7-5-6-12-22(21(20)11-8-16-27)29-25(32)23-13-14-24(31)28-23/h8,11,22-23H,5-7,9-10,12-19H2,1-4H3,(H,28,31)(H,29,32)/b11-8-,21-20-/t22-,23+/m0/s1
InChIKeyLMYFZIBOSQGNHA-XPJWKHLBSA-N
MW449.66 g/mol
LogP4.68
Rot. Bonds6

About (2R)-N-[(5Z,7S)-1-(3,3-dimethylbutyl)-6-[(Z)-3-fluoroprop-1-enyl]-5-methyl-1-azacyclododec-5-en-7-yl]-5-oxopyrrolidine-2-carboxamide

(2R)-N-[(5Z,7S)-1-(3,3-dimethylbutyl)-6-[(Z)-3-fluoroprop-1-enyl]-5-methyl-1-azacyclododec-5-en-7-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 143532999) has the molecular formula C26H44FN3O2 and a molecular weight of 449.66 g/mol. Its IUPAC name is (2R)-N-[(5Z,7S)-1-(3,3-dimethylbutyl)-6-[(Z)-3-fluoroprop-1-enyl]-5-methyl-1-azacyclododec-5-en-7-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(5Z,7S)-1-(3,3-dimethylbutyl)-6-[(Z)-3-fluoroprop-1-enyl]-5-methyl-1-azacyclododec-5-en-7-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID143532999
Molecular FormulaC26H44FN3O2
Molecular Weight449.66 g/mol
Exact Mass449.34
IUPAC Name(2R)-N-[(5Z,7S)-1-(3,3-dimethylbutyl)-6-[(Z)-3-fluoroprop-1-enyl]-5-methyl-1-azacyclododec-5-en-7-yl]-5-oxopyrrolidine-2-carboxamide
SMILESC/C1=C(\C=C/CF)[C@@H](NC(=O)[C@H]2CCC(=O)N2)CCCCCN(CCC(C)(C)C)CCC1
InChIInChI=1S/C26H44FN3O2/c1-20-10-9-18-30(19-15-26(2,3)4)17-7-5-6-12-22(21(20)11-8-16-27)29-25(32)23-13-14-24(31)28-23/h8,11,22-23H,5-7,9-10,12-19H2,1-4H3,(H,28,31)(H,29,32)/b11-8-,21-20-/t22-,23+/m0/s1
InChIKeyLMYFZIBOSQGNHA-XPJWKHLBSA-N
XLogP4.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.66
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-N-[(5Z,7S)-1-(3,3-dimethylbutyl)-6-[(Z)-3-fluoroprop-1-enyl]-5-methyl-1-azacyclododec-5-en-7-yl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-cycloheptyl-1-(2-(cyclohex-1-en-1-yl)ethyl)-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 5216501
4-amino-2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 88274952
N-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 174317879
2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 176717949
N-[(Z)-1-fluoro-4-prop-2-enylhept-4-en-3-yl]-1-methylpyrrolidine-2-carboxamide
CID 143101764
N-[[2,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
CID 162586650
N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170581837
N-[(2E,4E,6Z)-2,5-bis(ethenyl)-6-methylocta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 170703778
N-[(2E,4E,6E)-2-ethenyl-5-ethyl-6-[1-(ethylideneamino)ethylidene]deca-2,4-dienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 176967572
N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
CID 4100367
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-N-[(1R)-1,2,3,4,7,8-hexahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 68347513
N-[1-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 123537291

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5Z,7S)-1-(3,3-dimethylbutyl)-6-[(Z)-3-fluoroprop-1-enyl]-5-methyl-1-azacyclododec-5-en-7-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(5Z,7S)-1-(3,3-dimethylbutyl)-6-[(Z)-3-fluoroprop-1-enyl]-5-methyl-1-azacyclododec-5-en-7-yl]-5-oxopyrrolidine-2-carboxamide (CID 143532999) is (2R)-N-[(5Z,7S)-1-(3,3-dimethylbutyl)-6-[(Z)-3-fluoroprop-1-enyl]-5-methyl-1-azacyclododec-5-en-7-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(5Z,7S)-1-(3,3-dimethylbutyl)-6-[(Z)-3-fluoroprop-1-enyl]-5-methyl-1-azacyclododec-5-en-7-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(5Z,7S)-1-(3,3-dimethylbutyl)-6-[(Z)-3-fluoroprop-1-enyl]-5-methyl-1-azacyclododec-5-en-7-yl]-5-oxopyrrolidine-2-carboxamide is C/C1=C(\C=C/CF)[C@@H](NC(=O)[C@H]2CCC(=O)N2)CCCCCN(CCC(C)(C)C)CCC1.
What is the InChIKey of (2R)-N-[(5Z,7S)-1-(3,3-dimethylbutyl)-6-[(Z)-3-fluoroprop-1-enyl]-5-methyl-1-azacyclododec-5-en-7-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is LMYFZIBOSQGNHA-XPJWKHLBSA-N. The full InChI is InChI=1S/C26H44FN3O2/c1-20-10-9-18-30(19-15-26(2,3)4)17-7-5-6-12-22(21(20)11-8-16-27)29-25(32)23-13-14-24(31)28-23/h8,11,22-23H,5-7,9-10,12-19H2,1-4H3,(H,28,31)(H,29,32)/b11-8-,21-20-/t22-,23+/m0/s1.
What are the key properties of (2R)-N-[(5Z,7S)-1-(3,3-dimethylbutyl)-6-[(Z)-3-fluoroprop-1-enyl]-5-methyl-1-azacyclododec-5-en-7-yl]-5-oxopyrrolidine-2-carboxamide?
(2R)-N-[(5Z,7S)-1-(3,3-dimethylbutyl)-6-[(Z)-3-fluoroprop-1-enyl]-5-methyl-1-azacyclododec-5-en-7-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 449.66 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5Z,7S)-1-(3,3-dimethylbutyl)-6-[(Z)-3-fluoroprop-1-enyl]-5-methyl-1-azacyclododec-5-en-7-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 143532999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).