[4-[(1S,2S,4S)-2-carbamoyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-1-ium-1-yl]-1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl] acetate

C38H46F5N4O8+ — CID 57218147

IUPAC[4-[(1S,2S,4S)-2-carbamoyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-1-ium-1-yl]-1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl] acetate
SMILESCC(=O)OC(=C(C(C)C)[N@+]1(C(=O)[C@@H](NC(=O)c2ccc(C(=O)N3CCOCC3)cc2)C(C)C)C[C@@H](OCc2ccccc2)C[C@H]1C(N)=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C38H45F5N4O8/c1-22(2)30(45-34(50)26-11-13-27(14-12-26)35(51)46-15-17-53-18-16-46)36(52)47(31(23(3)4)32(55-24(5)48)37(39,40)38(41,42)43)20-28(19-29(47)33(44)49)54-21-25-9-7-6-8-10-25/h6-14,22-23,28-30H,15-21H2,1-5H3,(H2-,44,45,49,50)/p+1/t28-,29-,30-,47-/m0/s1
InChIKeyNDVIWULGLDUXNT-BHJLDEFVSA-O
MW781.80 g/mol
LogP4.73
Rot. Bonds13

About [4-[(1S,2S,4S)-2-carbamoyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-1-ium-1-yl]-1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl] acetate

[4-[(1S,2S,4S)-2-carbamoyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-1-ium-1-yl]-1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl] acetate (PubChem CID 57218147) has the molecular formula C38H46F5N4O8+ and a molecular weight of 781.80 g/mol. Its IUPAC name is [4-[(1S,2S,4S)-2-carbamoyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-1-ium-1-yl]-1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl] acetate.

Molecular Properties

Compound Name[4-[(1S,2S,4S)-2-carbamoyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-1-ium-1-yl]-1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl] acetate
PubChem CID57218147
Molecular FormulaC38H46F5N4O8+
Molecular Weight781.80 g/mol
Exact Mass781.32
IUPAC Name[4-[(1S,2S,4S)-2-carbamoyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-1-ium-1-yl]-1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl] acetate
SMILESCC(=O)OC(=C(C(C)C)[N@+]1(C(=O)[C@@H](NC(=O)c2ccc(C(=O)N3CCOCC3)cc2)C(C)C)C[C@@H](OCc2ccccc2)C[C@H]1C(N)=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C38H45F5N4O8/c1-22(2)30(45-34(50)26-11-13-27(14-12-26)35(51)46-15-17-53-18-16-46)36(52)47(31(23(3)4)32(55-24(5)48)37(39,40)38(41,42)43)20-28(19-29(47)33(44)49)54-21-25-9-7-6-8-10-25/h6-14,22-23,28-30H,15-21H2,1-5H3,(H2-,44,45,49,50)/p+1/t28-,29-,30-,47-/m0/s1
InChIKeyNDVIWULGLDUXNT-BHJLDEFVSA-O
XLogP4.73
TPSA154.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500781.80
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-(piperidine-2-carbonyl)amino]hex-3-en-3-yl] acetate
CID 22880124
[1,1,1-trifluoro-4-methyl-3-[[(2R)-2-methyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]pent-2-en-2-yl] acetate
CID 57301445
(2S)-1-[(2R)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)pyrrolidine-2-carboxamide
CID 10556018
1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)piperidine-2-carboxamide
CID 11802328
1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]piperidine-2-carboxamide
CID 10372027
N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)benzamide
CID 78777337
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
phenyl-[(6R)-6-phenylmethoxy-1,4-oxazepan-4-yl]methanone
CID 75367813
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
4-fluoro-N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]benzamide
CID 9104538
N-[2-morpholin-4-yl-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]benzamide
CID 46016035

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2S,4S)-2-carbamoyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-1-ium-1-yl]-1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl] acetate?
The IUPAC name of [4-[(1S,2S,4S)-2-carbamoyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-1-ium-1-yl]-1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl] acetate (CID 57218147) is [4-[(1S,2S,4S)-2-carbamoyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-1-ium-1-yl]-1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl] acetate.
What is the SMILES notation for [4-[(1S,2S,4S)-2-carbamoyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-1-ium-1-yl]-1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl] acetate?
The canonical SMILES for [4-[(1S,2S,4S)-2-carbamoyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-1-ium-1-yl]-1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl] acetate is CC(=O)OC(=C(C(C)C)[N@+]1(C(=O)[C@@H](NC(=O)c2ccc(C(=O)N3CCOCC3)cc2)C(C)C)C[C@@H](OCc2ccccc2)C[C@H]1C(N)=O)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[(1S,2S,4S)-2-carbamoyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-1-ium-1-yl]-1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl] acetate?
The InChIKey is NDVIWULGLDUXNT-BHJLDEFVSA-O. The full InChI is InChI=1S/C38H45F5N4O8/c1-22(2)30(45-34(50)26-11-13-27(14-12-26)35(51)46-15-17-53-18-16-46)36(52)47(31(23(3)4)32(55-24(5)48)37(39,40)38(41,42)43)20-28(19-29(47)33(44)49)54-21-25-9-7-6-8-10-25/h6-14,22-23,28-30H,15-21H2,1-5H3,(H2-,44,45,49,50)/p+1/t28-,29-,30-,47-/m0/s1.
What are the key properties of [4-[(1S,2S,4S)-2-carbamoyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-1-ium-1-yl]-1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl] acetate?
[4-[(1S,2S,4S)-2-carbamoyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-1-ium-1-yl]-1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl] acetate has a molecular weight of 781.80 g/mol, XLogP of 4.73, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2S,4S)-2-carbamoyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-4-phenylmethoxypyrrolidin-1-ium-1-yl]-1,1,1,2,2-pentafluoro-5-methylhex-3-en-3-yl] acetate is sourced from PubChem (CID 57218147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).