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

C53H71F2N5O7 — CID 143766397

IUPAC4-[[7-[[2,2-difluoroethyl-[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl]amino]methyl]-9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid
SMILESCCn1c2c(c3cc(C(=O)N(C)CCCC(=O)N(CC(F)F)CC4Cc5c(c6cc(C(=O)N(C)CCCC(=O)O)ccc6n5CC)CC4C4CCOCC4)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C53H71F2N5O7/c1-5-59-45-14-11-36(34-17-23-66-24-18-34)27-41(45)42-28-37(12-15-46(42)59)52(64)56(3)21-7-9-50(61)58(33-49(54)55)32-39-30-48-44(31-40(39)35-19-25-67-26-20-35)43-29-38(13-16-47(43)60(48)6-2)53(65)57(4)22-8-10-51(62)63/h12-13,15-16,28-29,34-36,39-40,49H,5-11,14,17-27,30-33H2,1-4H3,(H,62,63)
InChIKeyDRUAZDLMUFNMMX-UHFFFAOYSA-N
MW928.17 g/mol
LogP8.51
Rot. Bonds18

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

4-[[7-[[2,2-difluoroethyl-[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl]amino]methyl]-9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid (PubChem CID 143766397) has the molecular formula C53H71F2N5O7 and a molecular weight of 928.17 g/mol. Its IUPAC name is 4-[[7-[[2,2-difluoroethyl-[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl]amino]methyl]-9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[7-[[2,2-difluoroethyl-[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl]amino]methyl]-9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid
PubChem CID143766397
Molecular FormulaC53H71F2N5O7
Molecular Weight928.17 g/mol
Exact Mass927.53
IUPAC Name4-[[7-[[2,2-difluoroethyl-[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl]amino]methyl]-9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid
SMILESCCn1c2c(c3cc(C(=O)N(C)CCCC(=O)N(CC(F)F)CC4Cc5c(c6cc(C(=O)N(C)CCCC(=O)O)ccc6n5CC)CC4C4CCOCC4)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C53H71F2N5O7/c1-5-59-45-14-11-36(34-17-23-66-24-18-34)27-41(45)42-28-37(12-15-46(42)59)52(64)56(3)21-7-9-50(61)58(33-49(54)55)32-39-30-48-44(31-40(39)35-19-25-67-26-20-35)43-29-38(13-16-47(43)60(48)6-2)53(65)57(4)22-8-10-51(62)63/h12-13,15-16,28-29,34-36,39-40,49H,5-11,14,17-27,30-33H2,1-4H3,(H,62,63)
InChIKeyDRUAZDLMUFNMMX-UHFFFAOYSA-N
XLogP8.51
TPSA126.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.17
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 2-[(11R)-19-benzyl-9-(hydroxymethyl)-8-oxo-9,19-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(12),2,4,6,13,15,17-heptaen-11-yl]-2,2-difluoroacetate
CID 162420262
3-Cyclohexyl-1-(2-morpholin-4-yl-2-oxo-ethyl)-2-[2-(3-trifluoromethyl-phenyl)-quinolin-6-yl]-1H-indole-6-carboxylic acid
CID 11549138
3-Cyclohexyl-2-[2-(2-fluoro-phenyl)-quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-6-carboxylic acid
CID 11577914
3-Cyclohexyl-2-[2-(4-fluoro-phenyl)-quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-6-carboxylic acid
CID 11692822
(3S)-N-(2,2-difluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
CID 25195677
N-(4-(2,2-difluoroethylamino)-4-oxobutyl)-9-ethyl-N-methyl-3-(tetrahydro-2H-pyran-4-yl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
CID 25196323
9-Ethyl-N-methyl-N-(4-oxo-4-(2,2,2-trifluoroethylamino)butyl)-3-(tetrahydro-2H-pyran-4-yl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
CID 25196324
(R)-(3S)-N-(2,2-Difluoroethyl)-1-(9-methyl-3-(tetrahydro-2H-pyran-4-yl)-2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)pyrrolidine-3-carboxamide
CID 57606074
(6R)-N-(8-fluoro-1-hydroxy-5-oxooctan-2-yl)-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 58326272
3-Cyclohexyl-2-[2-(2,6-difluoro-phenyl)-quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-6-carboxylic acid
CID 58710235
3-Cyclohexyl-2-[2-(3,4-difluoro-phenyl)-quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-6-carboxylic acid
CID 58710261
3-Cyclohexyl-2-[2-(3-fluoro-phenyl)-quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-6-carboxylic acid
CID 58710264

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[[2,2-difluoroethyl-[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl]amino]methyl]-9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[7-[[2,2-difluoroethyl-[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl]amino]methyl]-9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid (CID 143766397) is 4-[[7-[[2,2-difluoroethyl-[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl]amino]methyl]-9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[7-[[2,2-difluoroethyl-[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl]amino]methyl]-9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[7-[[2,2-difluoroethyl-[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl]amino]methyl]-9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid is CCn1c2c(c3cc(C(=O)N(C)CCCC(=O)N(CC(F)F)CC4Cc5c(c6cc(C(=O)N(C)CCCC(=O)O)ccc6n5CC)CC4C4CCOCC4)ccc31)CC(C1CCOCC1)CC2.
What is the InChIKey of 4-[[7-[[2,2-difluoroethyl-[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl]amino]methyl]-9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid?
The InChIKey is DRUAZDLMUFNMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H71F2N5O7/c1-5-59-45-14-11-36(34-17-23-66-24-18-34)27-41(45)42-28-37(12-15-46(42)59)52(64)56(3)21-7-9-50(61)58(33-49(54)55)32-39-30-48-44(31-40(39)35-19-25-67-26-20-35)43-29-38(13-16-47(43)60(48)6-2)53(65)57(4)22-8-10-51(62)63/h12-13,15-16,28-29,34-36,39-40,49H,5-11,14,17-27,30-33H2,1-4H3,(H,62,63).
What are the key properties of 4-[[7-[[2,2-difluoroethyl-[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl]amino]methyl]-9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid?
4-[[7-[[2,2-difluoroethyl-[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl]amino]methyl]-9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid has a molecular weight of 928.17 g/mol, XLogP of 8.51, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[[2,2-difluoroethyl-[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl]amino]methyl]-9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 143766397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).