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

C53H72FN5O7 — CID 163441092

IUPAC4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2-fluoroethyl)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(CCF)CC4Cc5c(c6cc(C(=O)N(C)CCCC(=O)O)ccc6n5CC)CC4C4CCOCC4)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C53H72FN5O7/c1-5-58-46-14-11-37(35-17-25-65-26-18-35)29-42(46)43-30-38(12-15-47(43)58)52(63)55(3)22-7-9-50(60)57(24-21-54)34-40-32-49-45(33-41(40)36-19-27-66-28-20-36)44-31-39(13-16-48(44)59(49)6-2)53(64)56(4)23-8-10-51(61)62/h12-13,15-16,30-31,35-37,40-41H,5-11,14,17-29,32-34H2,1-4H3,(H,61,62)
InChIKeyAYQAQUPGSXVVID-UHFFFAOYSA-N
MW910.18 g/mol
LogP8.21
Rot. Bonds18

About 4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2-fluoroethyl)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-fluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid (PubChem CID 163441092) has the molecular formula C53H72FN5O7 and a molecular weight of 910.18 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-fluoroethyl)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-fluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid
PubChem CID163441092
Molecular FormulaC53H72FN5O7
Molecular Weight910.18 g/mol
Exact Mass909.54
IUPAC Name4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2-fluoroethyl)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(CCF)CC4Cc5c(c6cc(C(=O)N(C)CCCC(=O)O)ccc6n5CC)CC4C4CCOCC4)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C53H72FN5O7/c1-5-58-46-14-11-37(35-17-25-65-26-18-35)29-42(46)43-30-38(12-15-47(43)58)52(63)55(3)22-7-9-50(60)57(24-21-54)34-40-32-49-45(33-41(40)36-19-27-66-28-20-36)44-31-39(13-16-48(44)59(49)6-2)53(64)56(4)23-8-10-51(61)62/h12-13,15-16,30-31,35-37,40-41H,5-11,14,17-29,32-34H2,1-4H3,(H,61,62)
InChIKeyAYQAQUPGSXVVID-UHFFFAOYSA-N
XLogP8.21
TPSA126.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.18
LogP ≤ 58.21
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-fluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid with MolForge

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Related Compounds

Methyl 4-[3-(piperidine-1-carbonyl)carbazol-9-yl]butanoate
CID 56651355
[9-(Oxan-4-ylmethyl)carbazol-3-yl]-piperidin-1-ylmethanone
CID 56651357
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
9-[4-(Dibutylamino)benzoyl]-5-fluoro-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
CID 21548307
9-[4-(Dibutylamino)benzoyl]-5-fluoro-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 21548827
(3s)-n-(2-Fluoroethyl)-1-(9-methyl-3-(tetrahydro-2h-pyran-4-yl)-2,3,4,9-tetrahydro-1h-carbazole-6-carbonyl)pyrrolidine-3-carboxamide
CID 25195673
N-(2-Fluoroethyl)-1-(9-methyl-3-(tetrahydro-2H-pyran-4-yl)-2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)pyrrolidine-3-carboxamide
CID 25197228
(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

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-fluoroethyl)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-fluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid (CID 163441092) is 4-[[9-ethyl-7-[[4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoyl-(2-fluoroethyl)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-fluoroethyl)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-fluoroethyl)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(CCF)CC4Cc5c(c6cc(C(=O)N(C)CCCC(=O)O)ccc6n5CC)CC4C4CCOCC4)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-fluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid?
The InChIKey is AYQAQUPGSXVVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H72FN5O7/c1-5-58-46-14-11-37(35-17-25-65-26-18-35)29-42(46)43-30-38(12-15-47(43)58)52(63)55(3)22-7-9-50(60)57(24-21-54)34-40-32-49-45(33-41(40)36-19-27-66-28-20-36)44-31-39(13-16-48(44)59(49)6-2)53(64)56(4)23-8-10-51(61)62/h12-13,15-16,30-31,35-37,40-41H,5-11,14,17-29,32-34H2,1-4H3,(H,61,62).
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-fluoroethyl)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-fluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid has a molecular weight of 910.18 g/mol, XLogP of 8.21, 18 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-fluoroethyl)amino]methyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 163441092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).