(2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-methylphosphoryl]oxyindol-1-yl]acetyl]-N-(3-chloro-2-fluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide

C51H49Cl2F4N6O9P — CID 137479734

IUPAC(2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-methylphosphoryl]oxyindol-1-yl]acetyl]-N-(3-chloro-2-fluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide
SMILESCCN(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cc(C(C)=O)c2ccc(OP(C)(=O)Oc3ccc4c(C(C)=O)cn(CC(=O)N5C[C@H](F)C[C@H]5C(=O)N(CC)c5cccc(Cl)c5F)c4c3)cc21)c1cccc(Cl)c1F
InChIInChI=1S/C51H49Cl2F4N6O9P/c1-6-60(40-12-8-10-38(52)48(40)56)50(68)44-18-30(54)22-62(44)46(66)26-58-24-36(28(3)64)34-16-14-32(20-42(34)58)71-73(5,70)72-33-15-17-35-37(29(4)65)25-59(43(35)21-33)27-47(67)63-23-31(55)19-45(63)51(69)61(7-2)41-13-9-11-39(53)49(41)57/h8-17,20-21,24-25,30-31,44-45H,6-7,18-19,22-23,26-27H2,1-5H3/t30-,31-,44+,45+/m1/s1
InChIKeyULAGGDOQWJYKOV-NRCBOGTISA-N
MW1067.86 g/mol
LogP9.85
Rot. Bonds16

About (2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-methylphosphoryl]oxyindol-1-yl]acetyl]-N-(3-chloro-2-fluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-methylphosphoryl]oxyindol-1-yl]acetyl]-N-(3-chloro-2-fluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide (PubChem CID 137479734) has the molecular formula C51H49Cl2F4N6O9P and a molecular weight of 1067.86 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-methylphosphoryl]oxyindol-1-yl]acetyl]-N-(3-chloro-2-fluorophenyl)-N-ethyl-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)-ethylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-methylphosphoryl]oxyindol-1-yl]acetyl]-N-(3-chloro-2-fluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide
PubChem CID137479734
Molecular FormulaC51H49Cl2F4N6O9P
Molecular Weight1067.86 g/mol
Exact Mass1066.26
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-methylphosphoryl]oxyindol-1-yl]acetyl]-N-(3-chloro-2-fluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide
SMILESCCN(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cc(C(C)=O)c2ccc(OP(C)(=O)Oc3ccc4c(C(C)=O)cn(CC(=O)N5C[C@H](F)C[C@H]5C(=O)N(CC)c5cccc(Cl)c5F)c4c3)cc21)c1cccc(Cl)c1F
InChIInChI=1S/C51H49Cl2F4N6O9P/c1-6-60(40-12-8-10-38(52)48(40)56)50(68)44-18-30(54)22-62(44)46(66)26-58-24-36(28(3)64)34-16-14-32(20-42(34)58)71-73(5,70)72-33-15-17-35-37(29(4)65)25-59(43(35)21-33)27-47(67)63-23-31(55)19-45(63)51(69)61(7-2)41-13-9-11-39(53)49(41)57/h8-17,20-21,24-25,30-31,44-45H,6-7,18-19,22-23,26-27H2,1-5H3/t30-,31-,44+,45+/m1/s1
InChIKeyULAGGDOQWJYKOV-NRCBOGTISA-N
XLogP9.85
TPSA160.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.86
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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)-ethylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-methylphosphoryl]oxyindol-1-yl]acetyl]-N-(3-chloro-2-fluorophenyl)-N-ethyl-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)-ethylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-methylphosphoryl]oxyindol-1-yl]acetyl]-N-(3-chloro-2-fluorophenyl)-N-ethyl-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)-ethylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-methylphosphoryl]oxyindol-1-yl]acetyl]-N-(3-chloro-2-fluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide (CID 137479734) is (2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-methylphosphoryl]oxyindol-1-yl]acetyl]-N-(3-chloro-2-fluorophenyl)-N-ethyl-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)-ethylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-methylphosphoryl]oxyindol-1-yl]acetyl]-N-(3-chloro-2-fluorophenyl)-N-ethyl-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)-ethylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-methylphosphoryl]oxyindol-1-yl]acetyl]-N-(3-chloro-2-fluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide is CCN(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cc(C(C)=O)c2ccc(OP(C)(=O)Oc3ccc4c(C(C)=O)cn(CC(=O)N5C[C@H](F)C[C@H]5C(=O)N(CC)c5cccc(Cl)c5F)c4c3)cc21)c1cccc(Cl)c1F.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-methylphosphoryl]oxyindol-1-yl]acetyl]-N-(3-chloro-2-fluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ULAGGDOQWJYKOV-NRCBOGTISA-N. The full InChI is InChI=1S/C51H49Cl2F4N6O9P/c1-6-60(40-12-8-10-38(52)48(40)56)50(68)44-18-30(54)22-62(44)46(66)26-58-24-36(28(3)64)34-16-14-32(20-42(34)58)71-73(5,70)72-33-15-17-35-37(29(4)65)25-59(43(35)21-33)27-47(67)63-23-31(55)19-45(63)51(69)61(7-2)41-13-9-11-39(53)49(41)57/h8-17,20-21,24-25,30-31,44-45H,6-7,18-19,22-23,26-27H2,1-5H3/t30-,31-,44+,45+/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)-ethylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-methylphosphoryl]oxyindol-1-yl]acetyl]-N-(3-chloro-2-fluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-6-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)-ethylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-methylphosphoryl]oxyindol-1-yl]acetyl]-N-(3-chloro-2-fluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 1067.86 g/mol, XLogP of 9.85, 16 rotatable bonds, 0 hydrogen bond donors, and 11 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)-ethylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-methylphosphoryl]oxyindol-1-yl]acetyl]-N-(3-chloro-2-fluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 137479734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).