(4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidin-1-ium-2-carboxamide

C24H32F4N7O2+ — CID 58715218

IUPAC(4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidin-1-ium-2-carboxamide
SMILESO=C(N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(-c2nn[nH]n2)cc1F)C1C[C@@H](C2CCCCC2)C[NH2+]1
InChIInChI=1S/C24H31F4N7O2/c25-17-8-14(22-32-34-35-33-22)9-18(26)16(17)6-7-29-23(36)20(11-21(27)28)31-24(37)19-10-15(12-30-19)13-4-2-1-3-5-13/h8-9,13,15,19-21,30H,1-7,10-12H2,(H,29,36)(H,31,37)(H,32,33,34,35)/p+1/t15-,19?,20+/m1/s1
InChIKeyNQYOCCUGTPKTPX-XGNLNOIOSA-O
MW526.56 g/mol
LogP1.48
Rot. Bonds10

About (4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidin-1-ium-2-carboxamide

(4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidin-1-ium-2-carboxamide (PubChem CID 58715218) has the molecular formula C24H32F4N7O2+ and a molecular weight of 526.56 g/mol. Its IUPAC name is (4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidin-1-ium-2-carboxamide
PubChem CID58715218
Molecular FormulaC24H32F4N7O2+
Molecular Weight526.56 g/mol
Exact Mass526.25
IUPAC Name(4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidin-1-ium-2-carboxamide
SMILESO=C(N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(-c2nn[nH]n2)cc1F)C1C[C@@H](C2CCCCC2)C[NH2+]1
InChIInChI=1S/C24H31F4N7O2/c25-17-8-14(22-32-34-35-33-22)9-18(26)16(17)6-7-29-23(36)20(11-21(27)28)31-24(37)19-10-15(12-30-19)13-4-2-1-3-5-13/h8-9,13,15,19-21,30H,1-7,10-12H2,(H,29,36)(H,31,37)(H,32,33,34,35)/p+1/t15-,19?,20+/m1/s1
InChIKeyNQYOCCUGTPKTPX-XGNLNOIOSA-O
XLogP1.48
TPSA129.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidin-1-ium-2-carboxamide (CID 58715218) is (4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidin-1-ium-2-carboxamide is O=C(N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(-c2nn[nH]n2)cc1F)C1C[C@@H](C2CCCCC2)C[NH2+]1.
What is the InChIKey of (4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidin-1-ium-2-carboxamide?
The InChIKey is NQYOCCUGTPKTPX-XGNLNOIOSA-O. The full InChI is InChI=1S/C24H31F4N7O2/c25-17-8-14(22-32-34-35-33-22)9-18(26)16(17)6-7-29-23(36)20(11-21(27)28)31-24(37)19-10-15(12-30-19)13-4-2-1-3-5-13/h8-9,13,15,19-21,30H,1-7,10-12H2,(H,29,36)(H,31,37)(H,32,33,34,35)/p+1/t15-,19?,20+/m1/s1.
What are the key properties of (4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidin-1-ium-2-carboxamide?
(4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidin-1-ium-2-carboxamide has a molecular weight of 526.56 g/mol, XLogP of 1.48, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 58715218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).