3-carbamoyl-6-(ethylamino)-2,3,4,5-tetrakis[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-6-oxohexanoic acid

C75H55F8N7O13 — CID 87854167

IUPAC3-carbamoyl-6-(ethylamino)-2,3,4,5-tetrakis[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-6-oxohexanoic acid
SMILESCCNC(=O)C(c1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)cc12)C(C(=O)NC)(c1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)cc12)C(C(N)=O)(c1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)cc12)C(C(=O)O)c1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)cc12
InChIInChI=1S/C75H55F8N7O13/c1-7-86-66(95)64(60-32(2)87(52-28-48(80)56(91)24-44(52)60)67(96)36-12-8-16-40(76)20-36)75(73(103)85-6,63-35(5)90(55-31-51(83)59(94)27-47(55)63)70(99)39-15-11-19-43(79)23-39)74(72(84)102,62-34(4)89(54-30-50(82)58(93)26-46(54)62)69(98)38-14-10-18-42(78)22-38)65(71(100)101)61-33(3)88(53-29-49(81)57(92)25-45(53)61)68(97)37-13-9-17-41(77)21-37/h8-31,64-65,91-94H,7H2,1-6H3,(H2,84,102)(H,85,103)(H,86,95)(H,100,101)
InChIKeyOBWIOOHHPGLNIV-UHFFFAOYSA-N
MW1414.28 g/mol
LogP11.62
Rot. Bonds16

About 3-carbamoyl-6-(ethylamino)-2,3,4,5-tetrakis[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-6-oxohexanoic acid

3-carbamoyl-6-(ethylamino)-2,3,4,5-tetrakis[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-6-oxohexanoic acid (PubChem CID 87854167) has the molecular formula C75H55F8N7O13 and a molecular weight of 1414.28 g/mol. Its IUPAC name is 3-carbamoyl-6-(ethylamino)-2,3,4,5-tetrakis[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-6-oxohexanoic acid.

Molecular Properties

Compound Name3-carbamoyl-6-(ethylamino)-2,3,4,5-tetrakis[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-6-oxohexanoic acid
PubChem CID87854167
Molecular FormulaC75H55F8N7O13
Molecular Weight1414.28 g/mol
Exact Mass1413.37
IUPAC Name3-carbamoyl-6-(ethylamino)-2,3,4,5-tetrakis[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-6-oxohexanoic acid
SMILESCCNC(=O)C(c1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)cc12)C(C(=O)NC)(c1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)cc12)C(C(N)=O)(c1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)cc12)C(C(=O)O)c1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)cc12
InChIInChI=1S/C75H55F8N7O13/c1-7-86-66(95)64(60-32(2)87(52-28-48(80)56(91)24-44(52)60)67(96)36-12-8-16-40(76)20-36)75(73(103)85-6,63-35(5)90(55-31-51(83)59(94)27-47(55)63)70(99)39-15-11-19-43(79)23-39)74(72(84)102,62-34(4)89(54-30-50(82)58(93)26-46(54)62)69(98)38-14-10-18-42(78)22-38)65(71(100)101)61-33(3)88(53-29-49(81)57(92)25-45(53)61)68(97)37-13-9-17-41(77)21-37/h8-31,64-65,91-94H,7H2,1-6H3,(H2,84,102)(H,85,103)(H,86,95)(H,100,101)
InChIKeyOBWIOOHHPGLNIV-UHFFFAOYSA-N
XLogP11.62
TPSA307.51 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001414.28
LogP ≤ 511.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 3-carbamoyl-6-(ethylamino)-2,3,4,5-tetrakis[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-6-oxohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-6-(ethylamino)-2,3,4,5-tetrakis[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-6-oxohexanoic acid?
The IUPAC name of 3-carbamoyl-6-(ethylamino)-2,3,4,5-tetrakis[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-6-oxohexanoic acid (CID 87854167) is 3-carbamoyl-6-(ethylamino)-2,3,4,5-tetrakis[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-6-oxohexanoic acid.
What is the SMILES notation for 3-carbamoyl-6-(ethylamino)-2,3,4,5-tetrakis[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-6-oxohexanoic acid?
The canonical SMILES for 3-carbamoyl-6-(ethylamino)-2,3,4,5-tetrakis[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-6-oxohexanoic acid is CCNC(=O)C(c1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)cc12)C(C(=O)NC)(c1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)cc12)C(C(N)=O)(c1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)cc12)C(C(=O)O)c1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)cc12.
What is the InChIKey of 3-carbamoyl-6-(ethylamino)-2,3,4,5-tetrakis[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-6-oxohexanoic acid?
The InChIKey is OBWIOOHHPGLNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H55F8N7O13/c1-7-86-66(95)64(60-32(2)87(52-28-48(80)56(91)24-44(52)60)67(96)36-12-8-16-40(76)20-36)75(73(103)85-6,63-35(5)90(55-31-51(83)59(94)27-47(55)63)70(99)39-15-11-19-43(79)23-39)74(72(84)102,62-34(4)89(54-30-50(82)58(93)26-46(54)62)69(98)38-14-10-18-42(78)22-38)65(71(100)101)61-33(3)88(53-29-49(81)57(92)25-45(53)61)68(97)37-13-9-17-41(77)21-37/h8-31,64-65,91-94H,7H2,1-6H3,(H2,84,102)(H,85,103)(H,86,95)(H,100,101).
What are the key properties of 3-carbamoyl-6-(ethylamino)-2,3,4,5-tetrakis[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-6-oxohexanoic acid?
3-carbamoyl-6-(ethylamino)-2,3,4,5-tetrakis[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-6-oxohexanoic acid has a molecular weight of 1414.28 g/mol, XLogP of 11.62, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-6-(ethylamino)-2,3,4,5-tetrakis[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-4-(methylcarbamoyl)-6-oxohexanoic acid is sourced from PubChem (CID 87854167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).