(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(2-fluoro-3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide

C32H39FN3O6P — CID 144912491

IUPAC(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(2-fluoro-3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
SMILESCCOP(=O)(OCC)c1ccc2c(C(C)=O)cn(CC(=O)N3[C@@H]4CCC[C@@H]4C[C@H]3C(=O)NCc3cccc(C)c3F)c2c1
InChIInChI=1S/C32H39FN3O6P/c1-5-41-43(40,42-6-2)24-13-14-25-26(21(4)37)18-35(28(25)16-24)19-30(38)36-27-12-8-10-22(27)15-29(36)32(39)34-17-23-11-7-9-20(3)31(23)33/h7,9,11,13-14,16,18,22,27,29H,5-6,8,10,12,15,17,19H2,1-4H3,(H,34,39)/t22-,27-,29+/m1/s1
InChIKeyYRPSALOWPYHLEP-XRHWURSXSA-N
MW611.65 g/mol
LogP5.27
Rot. Bonds11

About (2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(2-fluoro-3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide

(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(2-fluoro-3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide (PubChem CID 144912491) has the molecular formula C32H39FN3O6P and a molecular weight of 611.65 g/mol. Its IUPAC name is (2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(2-fluoro-3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(2-fluoro-3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
PubChem CID144912491
Molecular FormulaC32H39FN3O6P
Molecular Weight611.65 g/mol
Exact Mass611.26
IUPAC Name(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(2-fluoro-3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
SMILESCCOP(=O)(OCC)c1ccc2c(C(C)=O)cn(CC(=O)N3[C@@H]4CCC[C@@H]4C[C@H]3C(=O)NCc3cccc(C)c3F)c2c1
InChIInChI=1S/C32H39FN3O6P/c1-5-41-43(40,42-6-2)24-13-14-25-26(21(4)37)18-35(28(25)16-24)19-30(38)36-27-12-8-10-22(27)15-29(36)32(39)34-17-23-11-7-9-20(3)31(23)33/h7,9,11,13-14,16,18,22,27,29H,5-6,8,10,12,15,17,19H2,1-4H3,(H,34,39)/t22-,27-,29+/m1/s1
InChIKeyYRPSALOWPYHLEP-XRHWURSXSA-N
XLogP5.27
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.65
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(2-fluoro-3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(2-fluoro-3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(2-fluoro-3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide (CID 144912491) is (2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(2-fluoro-3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(2-fluoro-3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(2-fluoro-3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide is CCOP(=O)(OCC)c1ccc2c(C(C)=O)cn(CC(=O)N3[C@@H]4CCC[C@@H]4C[C@H]3C(=O)NCc3cccc(C)c3F)c2c1.
What is the InChIKey of (2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(2-fluoro-3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?
The InChIKey is YRPSALOWPYHLEP-XRHWURSXSA-N. The full InChI is InChI=1S/C32H39FN3O6P/c1-5-41-43(40,42-6-2)24-13-14-25-26(21(4)37)18-35(28(25)16-24)19-30(38)36-27-12-8-10-22(27)15-29(36)32(39)34-17-23-11-7-9-20(3)31(23)33/h7,9,11,13-14,16,18,22,27,29H,5-6,8,10,12,15,17,19H2,1-4H3,(H,34,39)/t22-,27-,29+/m1/s1.
What are the key properties of (2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(2-fluoro-3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?
(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(2-fluoro-3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide has a molecular weight of 611.65 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(2-fluoro-3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide is sourced from PubChem (CID 144912491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).