4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2,2,2-trifluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid

C53H70F3N5O7 — CID 143766396

IUPAC4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2,2,2-trifluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid
SMILESCCn1c2c(c3cc(C(=O)N(C)CCCC(=O)N(CC4Cc5c(c6cc(C(=O)N(C)CCCC(=O)O)ccc6n5CC)CC4C4CCOCC4)CC(F)(F)F)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C53H70F3N5O7/c1-5-60-45-14-11-36(34-17-23-67-24-18-34)27-41(45)42-28-37(12-15-46(42)60)51(65)57(3)21-7-9-49(62)59(33-53(54,55)56)32-39-30-48-44(31-40(39)35-19-25-68-26-20-35)43-29-38(13-16-47(43)61(48)6-2)52(66)58(4)22-8-10-50(63)64/h12-13,15-16,28-29,34-36,39-40H,5-11,14,17-27,30-33H2,1-4H3,(H,63,64)
InChIKeyIKGMCTOSBGWBIF-UHFFFAOYSA-N
MW946.16 g/mol
LogP8.81
Rot. Bonds17

About 4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2,2,2-trifluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid

4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2,2,2-trifluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid (PubChem CID 143766396) has the molecular formula C53H70F3N5O7 and a molecular weight of 946.16 g/mol. Its IUPAC name is 4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2,2,2-trifluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2,2,2-trifluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid
PubChem CID143766396
Molecular FormulaC53H70F3N5O7
Molecular Weight946.16 g/mol
Exact Mass945.52
IUPAC Name4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2,2,2-trifluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid
SMILESCCn1c2c(c3cc(C(=O)N(C)CCCC(=O)N(CC4Cc5c(c6cc(C(=O)N(C)CCCC(=O)O)ccc6n5CC)CC4C4CCOCC4)CC(F)(F)F)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C53H70F3N5O7/c1-5-60-45-14-11-36(34-17-23-67-24-18-34)27-41(45)42-28-37(12-15-46(42)60)51(65)57(3)21-7-9-49(62)59(33-53(54,55)56)32-39-30-48-44(31-40(39)35-19-25-68-26-20-35)43-29-38(13-16-47(43)61(48)6-2)52(66)58(4)22-8-10-50(63)64/h12-13,15-16,28-29,34-36,39-40H,5-11,14,17-27,30-33H2,1-4H3,(H,63,64)
InChIKeyIKGMCTOSBGWBIF-UHFFFAOYSA-N
XLogP8.81
TPSA126.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.16
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2,2,2-trifluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2,2,2-trifluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2,2,2-trifluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid (CID 143766396) is 4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2,2,2-trifluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2,2,2-trifluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2,2,2-trifluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid is CCn1c2c(c3cc(C(=O)N(C)CCCC(=O)N(CC4Cc5c(c6cc(C(=O)N(C)CCCC(=O)O)ccc6n5CC)CC4C4CCOCC4)CC(F)(F)F)ccc31)CC(C1CCOCC1)CC2.
What is the InChIKey of 4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2,2,2-trifluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid?
The InChIKey is IKGMCTOSBGWBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H70F3N5O7/c1-5-60-45-14-11-36(34-17-23-67-24-18-34)27-41(45)42-28-37(12-15-46(42)60)51(65)57(3)21-7-9-49(62)59(33-53(54,55)56)32-39-30-48-44(31-40(39)35-19-25-68-26-20-35)43-29-38(13-16-47(43)61(48)6-2)52(66)58(4)22-8-10-50(63)64/h12-13,15-16,28-29,34-36,39-40H,5-11,14,17-27,30-33H2,1-4H3,(H,63,64).
What are the key properties of 4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2,2,2-trifluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid?
4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2,2,2-trifluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid has a molecular weight of 946.16 g/mol, XLogP of 8.81, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2,2,2-trifluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 143766396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).