N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide

C34H40F2N3O5+ — CID 44629527

IUPACN-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
SMILESCOC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1
InChIInChI=1S/C34H39F2N3O5/c1-21-11-23(16-24(12-21)34(42)39-10-6-7-27(39)20-43-2)33(41)38-31(15-22-13-25(35)17-26(36)14-22)32(40)30-18-29(19-37-30)44-28-8-4-3-5-9-28/h3-5,8-9,11-14,16-17,27,29-32,37,40H,6-7,10,15,18-20H2,1-2H3,(H,38,41)/p+1/t27-,29-,30-,31+,32-/m1/s1
InChIKeyKYHYNSQLYDXSNK-MXWGZHRFSA-O
MW608.71 g/mol
LogP3.01
Rot. Bonds11

About N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide

N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide (PubChem CID 44629527) has the molecular formula C34H40F2N3O5+ and a molecular weight of 608.71 g/mol. Its IUPAC name is N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide.

Molecular Properties

Compound NameN-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
PubChem CID44629527
Molecular FormulaC34H40F2N3O5+
Molecular Weight608.71 g/mol
Exact Mass608.29
IUPAC NameN-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
SMILESCOC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1
InChIInChI=1S/C34H39F2N3O5/c1-21-11-23(16-24(12-21)34(42)39-10-6-7-27(39)20-43-2)33(41)38-31(15-22-13-25(35)17-26(36)14-22)32(40)30-18-29(19-37-30)44-28-8-4-3-5-9-28/h3-5,8-9,11-14,16-17,27,29-32,37,40H,6-7,10,15,18-20H2,1-2H3,(H,38,41)/p+1/t27-,29-,30-,31+,32-/m1/s1
InChIKeyKYHYNSQLYDXSNK-MXWGZHRFSA-O
XLogP3.01
TPSA104.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.71
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?
The IUPAC name of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide (CID 44629527) is N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide.
What is the SMILES notation for N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?
The canonical SMILES for N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide is COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1.
What is the InChIKey of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?
The InChIKey is KYHYNSQLYDXSNK-MXWGZHRFSA-O. The full InChI is InChI=1S/C34H39F2N3O5/c1-21-11-23(16-24(12-21)34(42)39-10-6-7-27(39)20-43-2)33(41)38-31(15-22-13-25(35)17-26(36)14-22)32(40)30-18-29(19-37-30)44-28-8-4-3-5-9-28/h3-5,8-9,11-14,16-17,27,29-32,37,40H,6-7,10,15,18-20H2,1-2H3,(H,38,41)/p+1/t27-,29-,30-,31+,32-/m1/s1.
What are the key properties of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?
N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide has a molecular weight of 608.71 g/mol, XLogP of 3.01, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide is sourced from PubChem (CID 44629527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).