(2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphoryl]peroxyindol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C49H45Cl2F4N6O11P — CID 137479762

IUPAC(2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphoryl]peroxyindol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OOP(C)(=O)OOc3ccc4c(C(C)=O)cn(CC(=O)N5C[C@H](F)C[C@H]5C(=O)NCc5cccc(Cl)c5F)c4c3)ccc12
InChIInChI=1S/C49H45Cl2F4N6O11P/c1-26(62)36-22-58(24-44(64)60-20-30(52)14-42(60)48(66)56-18-28-6-4-8-38(50)46(28)54)40-16-32(10-12-34(36)40)69-71-73(3,68)72-70-33-11-13-35-37(27(2)63)23-59(41(35)17-33)25-45(65)61-21-31(53)15-43(61)49(67)57-19-29-7-5-9-39(51)47(29)55/h4-13,16-17,22-23,30-31,42-43H,14-15,18-21,24-25H2,1-3H3,(H,56,66)(H,57,67)/t30-,31-,42+,43+/m1/s1
InChIKeyYZFVHCZHASNJSH-JGSDIFQDSA-N
MW1071.80 g/mol
LogP8.24
Rot. Bonds18

About (2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphoryl]peroxyindol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphoryl]peroxyindol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 137479762) has the molecular formula C49H45Cl2F4N6O11P and a molecular weight of 1071.80 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphoryl]peroxyindol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphoryl]peroxyindol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID137479762
Molecular FormulaC49H45Cl2F4N6O11P
Molecular Weight1071.80 g/mol
Exact Mass1070.22
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphoryl]peroxyindol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OOP(C)(=O)OOc3ccc4c(C(C)=O)cn(CC(=O)N5C[C@H](F)C[C@H]5C(=O)NCc5cccc(Cl)c5F)c4c3)ccc12
InChIInChI=1S/C49H45Cl2F4N6O11P/c1-26(62)36-22-58(24-44(64)60-20-30(52)14-42(60)48(66)56-18-28-6-4-8-38(50)46(28)54)40-16-32(10-12-34(36)40)69-71-73(3,68)72-70-33-11-13-35-37(27(2)63)23-59(41(35)17-33)25-45(65)61-21-31(53)15-43(61)49(67)57-19-29-7-5-9-39(51)47(29)55/h4-13,16-17,22-23,30-31,42-43H,14-15,18-21,24-25H2,1-3H3,(H,56,66)(H,57,67)/t30-,31-,42+,43+/m1/s1
InChIKeyYZFVHCZHASNJSH-JGSDIFQDSA-N
XLogP8.24
TPSA196.81 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.80
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphoryl]peroxyindol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphoryl]peroxyindol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphoryl]peroxyindol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 137479762) is (2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphoryl]peroxyindol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphoryl]peroxyindol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphoryl]peroxyindol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OOP(C)(=O)OOc3ccc4c(C(C)=O)cn(CC(=O)N5C[C@H](F)C[C@H]5C(=O)NCc5cccc(Cl)c5F)c4c3)ccc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphoryl]peroxyindol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is YZFVHCZHASNJSH-JGSDIFQDSA-N. The full InChI is InChI=1S/C49H45Cl2F4N6O11P/c1-26(62)36-22-58(24-44(64)60-20-30(52)14-42(60)48(66)56-18-28-6-4-8-38(50)46(28)54)40-16-32(10-12-34(36)40)69-71-73(3,68)72-70-33-11-13-35-37(27(2)63)23-59(41(35)17-33)25-45(65)61-21-31(53)15-43(61)49(67)57-19-29-7-5-9-39(51)47(29)55/h4-13,16-17,22-23,30-31,42-43H,14-15,18-21,24-25H2,1-3H3,(H,56,66)(H,57,67)/t30-,31-,42+,43+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphoryl]peroxyindol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphoryl]peroxyindol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 1071.80 g/mol, XLogP of 8.24, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphoryl]peroxyindol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 137479762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).