2-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxycarbonylamino]ethylphosphonic acid

C27H28ClF2N4O8P — CID 118323429

IUPAC2-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxycarbonylamino]ethylphosphonic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)NCCP(=O)(O)O)ccc12
InChIInChI=1S/C27H28ClF2N4O8P/c1-15(35)20-13-33(22-10-18(5-6-19(20)22)42-27(38)31-7-8-43(39,40)41)14-24(36)34-12-17(29)9-23(34)26(37)32-11-16-3-2-4-21(28)25(16)30/h2-6,10,13,17,23H,7-9,11-12,14H2,1H3,(H,31,38)(H,32,37)(H2,39,40,41)/t17-,23+/m1/s1
InChIKeyAKQWYMOUNPQLMU-HXOBKFHXSA-N
MW640.96 g/mol
LogP3.16
Rot. Bonds10

About 2-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxycarbonylamino]ethylphosphonic acid

2-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxycarbonylamino]ethylphosphonic acid (PubChem CID 118323429) has the molecular formula C27H28ClF2N4O8P and a molecular weight of 640.96 g/mol. Its IUPAC name is 2-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxycarbonylamino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxycarbonylamino]ethylphosphonic acid
PubChem CID118323429
Molecular FormulaC27H28ClF2N4O8P
Molecular Weight640.96 g/mol
Exact Mass640.13
IUPAC Name2-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxycarbonylamino]ethylphosphonic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)NCCP(=O)(O)O)ccc12
InChIInChI=1S/C27H28ClF2N4O8P/c1-15(35)20-13-33(22-10-18(5-6-19(20)22)42-27(38)31-7-8-43(39,40)41)14-24(36)34-12-17(29)9-23(34)26(37)32-11-16-3-2-4-21(28)25(16)30/h2-6,10,13,17,23H,7-9,11-12,14H2,1H3,(H,31,38)(H,32,37)(H2,39,40,41)/t17-,23+/m1/s1
InChIKeyAKQWYMOUNPQLMU-HXOBKFHXSA-N
XLogP3.16
TPSA167.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.96
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxycarbonylamino]ethylphosphonic acid?
The IUPAC name of 2-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxycarbonylamino]ethylphosphonic acid (CID 118323429) is 2-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxycarbonylamino]ethylphosphonic acid.
What is the SMILES notation for 2-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxycarbonylamino]ethylphosphonic acid?
The canonical SMILES for 2-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxycarbonylamino]ethylphosphonic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)NCCP(=O)(O)O)ccc12.
What is the InChIKey of 2-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxycarbonylamino]ethylphosphonic acid?
The InChIKey is AKQWYMOUNPQLMU-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H28ClF2N4O8P/c1-15(35)20-13-33(22-10-18(5-6-19(20)22)42-27(38)31-7-8-43(39,40)41)14-24(36)34-12-17(29)9-23(34)26(37)32-11-16-3-2-4-21(28)25(16)30/h2-6,10,13,17,23H,7-9,11-12,14H2,1H3,(H,31,38)(H,32,37)(H2,39,40,41)/t17-,23+/m1/s1.
What are the key properties of 2-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxycarbonylamino]ethylphosphonic acid?
2-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxycarbonylamino]ethylphosphonic acid has a molecular weight of 640.96 g/mol, XLogP of 3.16, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxycarbonylamino]ethylphosphonic acid is sourced from PubChem (CID 118323429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).