3-carbamoyl-2,3,4,5,6,7-hexakis[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-5-(ethylcarbamoyl)-4-(methylcarbamoyl)-8-oxo-8-(propan-2-ylamino)-6-(propylcarbamoyl)octanoic acid

C117H91Cl6F6N11O19 — CID 87855011

IUPAC3-carbamoyl-2,3,4,5,6,7-hexakis[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-5-(ethylcarbamoyl)-4-(methylcarbamoyl)-8-oxo-8-(propan-2-ylamino)-6-(propylcarbamoyl)octanoic acid
SMILESCCCNC(=O)C(c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12)(C(C(=O)NC(C)C)c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12)C(C(=O)NCC)(c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12)C(C(=O)NC)(c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12)C(C(N)=O)(c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12)C(C(=O)O)c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12
InChIInChI=1S/C117H91Cl6F6N11O19/c1-12-38-133-111(157)115(97-55(8)138(91-35-23-67(144)48-73(91)97)106(151)61-17-29-79(121)85(127)42-61,100(102(147)134-51(3)4)94-52(5)135(88-32-20-64(141)45-70(88)94)103(148)58-14-26-76(118)82(124)39-58)117(113(159)132-13-2,99-57(10)140(93-37-25-69(146)50-75(93)99)108(153)63-19-31-81(123)87(129)44-63)116(112(158)131-11,98-56(9)139(92-36-24-68(145)49-74(92)98)107(152)62-18-30-80(122)86(128)43-62)114(110(130)156,96-54(7)137(90-34-22-66(143)47-72(90)96)105(150)60-16-28-78(120)84(126)41-60)101(109(154)155)95-53(6)136(89-33-21-65(142)46-71(89)95)104(149)59-15-27-77(119)83(125)40-59/h14-37,39-51,100-101,141-146H,12-13,38H2,1-11H3,(H2,130,156)(H,131,158)(H,132,159)(H,133,157)(H,134,147)(H,154,155)
InChIKeyPRIJUUQZJHHBTB-UHFFFAOYSA-N
MW2281.78 g/mol
LogP21.51
Rot. Bonds27

About 3-carbamoyl-2,3,4,5,6,7-hexakis[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-5-(ethylcarbamoyl)-4-(methylcarbamoyl)-8-oxo-8-(propan-2-ylamino)-6-(propylcarbamoyl)octanoic acid

3-carbamoyl-2,3,4,5,6,7-hexakis[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-5-(ethylcarbamoyl)-4-(methylcarbamoyl)-8-oxo-8-(propan-2-ylamino)-6-(propylcarbamoyl)octanoic acid (PubChem CID 87855011) has the molecular formula C117H91Cl6F6N11O19 and a molecular weight of 2281.78 g/mol. Its IUPAC name is 3-carbamoyl-2,3,4,5,6,7-hexakis[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-5-(ethylcarbamoyl)-4-(methylcarbamoyl)-8-oxo-8-(propan-2-ylamino)-6-(propylcarbamoyl)octanoic acid.

Molecular Properties

Compound Name3-carbamoyl-2,3,4,5,6,7-hexakis[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-5-(ethylcarbamoyl)-4-(methylcarbamoyl)-8-oxo-8-(propan-2-ylamino)-6-(propylcarbamoyl)octanoic acid
PubChem CID87855011
Molecular FormulaC117H91Cl6F6N11O19
Molecular Weight2281.78 g/mol
Exact Mass2277.45
IUPAC Name3-carbamoyl-2,3,4,5,6,7-hexakis[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-5-(ethylcarbamoyl)-4-(methylcarbamoyl)-8-oxo-8-(propan-2-ylamino)-6-(propylcarbamoyl)octanoic acid
SMILESCCCNC(=O)C(c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12)(C(C(=O)NC(C)C)c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12)C(C(=O)NCC)(c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12)C(C(=O)NC)(c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12)C(C(N)=O)(c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12)C(C(=O)O)c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12
InChIInChI=1S/C117H91Cl6F6N11O19/c1-12-38-133-111(157)115(97-55(8)138(91-35-23-67(144)48-73(91)97)106(151)61-17-29-79(121)85(127)42-61,100(102(147)134-51(3)4)94-52(5)135(88-32-20-64(141)45-70(88)94)103(148)58-14-26-76(118)82(124)39-58)117(113(159)132-13-2,99-57(10)140(93-37-25-69(146)50-75(93)99)108(153)63-19-31-81(123)87(129)44-63)116(112(158)131-11,98-56(9)139(92-36-24-68(145)49-74(92)98)107(152)62-18-30-80(122)86(128)43-62)114(110(130)156,96-54(7)137(90-34-22-66(143)47-72(90)96)105(150)60-16-28-78(120)84(126)41-60)101(109(154)155)95-53(6)136(89-33-21-65(142)46-71(89)95)104(149)59-15-27-77(119)83(125)40-59/h14-37,39-51,100-101,141-146H,12-13,38H2,1-11H3,(H2,130,156)(H,131,158)(H,132,159)(H,133,157)(H,134,147)(H,154,155)
InChIKeyPRIJUUQZJHHBTB-UHFFFAOYSA-N
XLogP21.51
TPSA450.17 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002281.78
LogP ≤ 521.51
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Analyze 3-carbamoyl-2,3,4,5,6,7-hexakis[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-5-(ethylcarbamoyl)-4-(methylcarbamoyl)-8-oxo-8-(propan-2-ylamino)-6-(propylcarbamoyl)octanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-2,3,4,5,6,7-hexakis[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-5-(ethylcarbamoyl)-4-(methylcarbamoyl)-8-oxo-8-(propan-2-ylamino)-6-(propylcarbamoyl)octanoic acid?
The IUPAC name of 3-carbamoyl-2,3,4,5,6,7-hexakis[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-5-(ethylcarbamoyl)-4-(methylcarbamoyl)-8-oxo-8-(propan-2-ylamino)-6-(propylcarbamoyl)octanoic acid (CID 87855011) is 3-carbamoyl-2,3,4,5,6,7-hexakis[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-5-(ethylcarbamoyl)-4-(methylcarbamoyl)-8-oxo-8-(propan-2-ylamino)-6-(propylcarbamoyl)octanoic acid.
What is the SMILES notation for 3-carbamoyl-2,3,4,5,6,7-hexakis[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-5-(ethylcarbamoyl)-4-(methylcarbamoyl)-8-oxo-8-(propan-2-ylamino)-6-(propylcarbamoyl)octanoic acid?
The canonical SMILES for 3-carbamoyl-2,3,4,5,6,7-hexakis[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-5-(ethylcarbamoyl)-4-(methylcarbamoyl)-8-oxo-8-(propan-2-ylamino)-6-(propylcarbamoyl)octanoic acid is CCCNC(=O)C(c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12)(C(C(=O)NC(C)C)c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12)C(C(=O)NCC)(c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12)C(C(=O)NC)(c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12)C(C(N)=O)(c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12)C(C(=O)O)c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12.
What is the InChIKey of 3-carbamoyl-2,3,4,5,6,7-hexakis[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-5-(ethylcarbamoyl)-4-(methylcarbamoyl)-8-oxo-8-(propan-2-ylamino)-6-(propylcarbamoyl)octanoic acid?
The InChIKey is PRIJUUQZJHHBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H91Cl6F6N11O19/c1-12-38-133-111(157)115(97-55(8)138(91-35-23-67(144)48-73(91)97)106(151)61-17-29-79(121)85(127)42-61,100(102(147)134-51(3)4)94-52(5)135(88-32-20-64(141)45-70(88)94)103(148)58-14-26-76(118)82(124)39-58)117(113(159)132-13-2,99-57(10)140(93-37-25-69(146)50-75(93)99)108(153)63-19-31-81(123)87(129)44-63)116(112(158)131-11,98-56(9)139(92-36-24-68(145)49-74(92)98)107(152)62-18-30-80(122)86(128)43-62)114(110(130)156,96-54(7)137(90-34-22-66(143)47-72(90)96)105(150)60-16-28-78(120)84(126)41-60)101(109(154)155)95-53(6)136(89-33-21-65(142)46-71(89)95)104(149)59-15-27-77(119)83(125)40-59/h14-37,39-51,100-101,141-146H,12-13,38H2,1-11H3,(H2,130,156)(H,131,158)(H,132,159)(H,133,157)(H,134,147)(H,154,155).
What are the key properties of 3-carbamoyl-2,3,4,5,6,7-hexakis[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-5-(ethylcarbamoyl)-4-(methylcarbamoyl)-8-oxo-8-(propan-2-ylamino)-6-(propylcarbamoyl)octanoic acid?
3-carbamoyl-2,3,4,5,6,7-hexakis[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-5-(ethylcarbamoyl)-4-(methylcarbamoyl)-8-oxo-8-(propan-2-ylamino)-6-(propylcarbamoyl)octanoic acid has a molecular weight of 2281.78 g/mol, XLogP of 21.51, 27 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-2,3,4,5,6,7-hexakis[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-5-(ethylcarbamoyl)-4-(methylcarbamoyl)-8-oxo-8-(propan-2-ylamino)-6-(propylcarbamoyl)octanoic acid is sourced from PubChem (CID 87855011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).