3-carbamoyl-5-(ethylcarbamoyl)-2,3,4,5,6-pentakis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-7-oxo-7-(propylamino)heptanoic acid

C96H73F10N9O16 — CID 87854938

IUPAC3-carbamoyl-5-(ethylcarbamoyl)-2,3,4,5,6-pentakis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-7-oxo-7-(propylamino)heptanoic acid
SMILESCCCNC(=O)C(c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12)C(C(=O)NCC)(c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12)C(C(=O)NC)(c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12)C(C(N)=O)(c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12)C(C(=O)O)c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12
InChIInChI=1S/C96H73F10N9O16/c1-9-36-110-84(121)77(67-42(3)111(57-26-31-62(116)79(102)69(57)67)85(122)47-16-11-21-52(97)37-47)95(92(130)109-10-2,75-45(6)114(60-29-34-65(119)82(105)72(60)75)88(125)50-19-14-24-55(100)40-50)96(93(131)108-8,76-46(7)115(61-30-35-66(120)83(106)73(61)76)89(126)51-20-15-25-56(101)41-51)94(91(107)129,74-44(5)113(59-28-33-64(118)81(104)71(59)74)87(124)49-18-13-23-54(99)39-49)78(90(127)128)68-43(4)112(58-27-32-63(117)80(103)70(58)68)86(123)48-17-12-22-53(98)38-48/h11-35,37-41,77-78,116-120H,9-10,36H2,1-8H3,(H2,107,129)(H,108,131)(H,109,130)(H,110,121)(H,127,128)
InChIKeyJMCZMLVXNYWKEF-UHFFFAOYSA-N
MW1798.67 g/mol
LogP15.02
Rot. Bonds22

About 3-carbamoyl-5-(ethylcarbamoyl)-2,3,4,5,6-pentakis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-7-oxo-7-(propylamino)heptanoic acid

3-carbamoyl-5-(ethylcarbamoyl)-2,3,4,5,6-pentakis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-7-oxo-7-(propylamino)heptanoic acid (PubChem CID 87854938) has the molecular formula C96H73F10N9O16 and a molecular weight of 1798.67 g/mol. Its IUPAC name is 3-carbamoyl-5-(ethylcarbamoyl)-2,3,4,5,6-pentakis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-7-oxo-7-(propylamino)heptanoic acid.

Molecular Properties

Compound Name3-carbamoyl-5-(ethylcarbamoyl)-2,3,4,5,6-pentakis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-7-oxo-7-(propylamino)heptanoic acid
PubChem CID87854938
Molecular FormulaC96H73F10N9O16
Molecular Weight1798.67 g/mol
Exact Mass1797.50
IUPAC Name3-carbamoyl-5-(ethylcarbamoyl)-2,3,4,5,6-pentakis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-7-oxo-7-(propylamino)heptanoic acid
SMILESCCCNC(=O)C(c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12)C(C(=O)NCC)(c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12)C(C(=O)NC)(c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12)C(C(N)=O)(c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12)C(C(=O)O)c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12
InChIInChI=1S/C96H73F10N9O16/c1-9-36-110-84(121)77(67-42(3)111(57-26-31-62(116)79(102)69(57)67)85(122)47-16-11-21-52(97)37-47)95(92(130)109-10-2,75-45(6)114(60-29-34-65(119)82(105)72(60)75)88(125)50-19-14-24-55(100)40-50)96(93(131)108-8,76-46(7)115(61-30-35-66(120)83(106)73(61)76)89(126)51-20-15-25-56(101)41-51)94(91(107)129,74-44(5)113(59-28-33-64(118)81(104)71(59)74)87(124)49-18-13-23-54(99)39-49)78(90(127)128)68-43(4)112(58-27-32-63(117)80(103)70(58)68)86(123)48-17-12-22-53(98)38-48/h11-35,37-41,77-78,116-120H,9-10,36H2,1-8H3,(H2,107,129)(H,108,131)(H,109,130)(H,110,121)(H,127,128)
InChIKeyJMCZMLVXNYWKEF-UHFFFAOYSA-N
XLogP15.02
TPSA378.84 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001798.67
LogP ≤ 515.02
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze 3-carbamoyl-5-(ethylcarbamoyl)-2,3,4,5,6-pentakis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-7-oxo-7-(propylamino)heptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-5-(ethylcarbamoyl)-2,3,4,5,6-pentakis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-7-oxo-7-(propylamino)heptanoic acid?
The IUPAC name of 3-carbamoyl-5-(ethylcarbamoyl)-2,3,4,5,6-pentakis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-7-oxo-7-(propylamino)heptanoic acid (CID 87854938) is 3-carbamoyl-5-(ethylcarbamoyl)-2,3,4,5,6-pentakis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-7-oxo-7-(propylamino)heptanoic acid.
What is the SMILES notation for 3-carbamoyl-5-(ethylcarbamoyl)-2,3,4,5,6-pentakis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-7-oxo-7-(propylamino)heptanoic acid?
The canonical SMILES for 3-carbamoyl-5-(ethylcarbamoyl)-2,3,4,5,6-pentakis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-7-oxo-7-(propylamino)heptanoic acid is CCCNC(=O)C(c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12)C(C(=O)NCC)(c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12)C(C(=O)NC)(c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12)C(C(N)=O)(c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12)C(C(=O)O)c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12.
What is the InChIKey of 3-carbamoyl-5-(ethylcarbamoyl)-2,3,4,5,6-pentakis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-7-oxo-7-(propylamino)heptanoic acid?
The InChIKey is JMCZMLVXNYWKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H73F10N9O16/c1-9-36-110-84(121)77(67-42(3)111(57-26-31-62(116)79(102)69(57)67)85(122)47-16-11-21-52(97)37-47)95(92(130)109-10-2,75-45(6)114(60-29-34-65(119)82(105)72(60)75)88(125)50-19-14-24-55(100)40-50)96(93(131)108-8,76-46(7)115(61-30-35-66(120)83(106)73(61)76)89(126)51-20-15-25-56(101)41-51)94(91(107)129,74-44(5)113(59-28-33-64(118)81(104)71(59)74)87(124)49-18-13-23-54(99)39-49)78(90(127)128)68-43(4)112(58-27-32-63(117)80(103)70(58)68)86(123)48-17-12-22-53(98)38-48/h11-35,37-41,77-78,116-120H,9-10,36H2,1-8H3,(H2,107,129)(H,108,131)(H,109,130)(H,110,121)(H,127,128).
What are the key properties of 3-carbamoyl-5-(ethylcarbamoyl)-2,3,4,5,6-pentakis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-7-oxo-7-(propylamino)heptanoic acid?
3-carbamoyl-5-(ethylcarbamoyl)-2,3,4,5,6-pentakis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-7-oxo-7-(propylamino)heptanoic acid has a molecular weight of 1798.67 g/mol, XLogP of 15.02, 22 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-5-(ethylcarbamoyl)-2,3,4,5,6-pentakis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-7-oxo-7-(propylamino)heptanoic acid is sourced from PubChem (CID 87854938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).