3-[[4-[2-[(4-tert-butylphenyl)methyl]-3-(5-chloro-1H-indol-2-yl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-(5-chloro-1-methylindol-2-yl)-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid

C123H120Cl4F6N8O16 — CID 158109207

IUPAC3-[[4-[2-[(4-tert-butylphenyl)methyl]-3-(5-chloro-1H-indol-2-yl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-(5-chloro-1-methylindol-2-yl)-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(CC(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)c2cc3cc(Cl)ccc3[nH]2)cc1.CC(C)CCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1.Cn1c(C(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)CC2CC2)cc2cc(Cl)ccc21.O=C(O)CCNC(=O)c1ccc(CC(CC2CC2)C(=O)c2cc3cc(Cl)ccc3n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C33H32ClF3N2O4.C32H28ClF3N2O4.C32H33ClN2O4.C26H27ClN2O4/c1-20(2)6-9-23(16-21-7-10-22(11-8-21)32(43)38-15-14-30(40)41)31(42)29-18-24-17-26(34)12-13-28(24)39(29)27-5-3-4-25(19-27)33(35,36)37;33-25-10-11-27-22(16-25)17-28(38(27)26-3-1-2-24(18-26)32(34,35)36)30(41)23(14-19-4-5-19)15-20-6-8-21(9-7-20)31(42)37-13-12-29(39)40;1-32(2,3)25-10-6-21(7-11-25)17-24(30(38)28-19-23-18-26(33)12-13-27(23)35-28)16-20-4-8-22(9-5-20)31(39)34-15-14-29(36)37;1-29-22-9-8-21(27)14-19(22)15-23(29)25(32)20(12-16-2-3-16)13-17-4-6-18(7-5-17)26(33)28-11-10-24(30)31/h3-5,7-8,10-13,17-20,23H,6,9,14-16H2,1-2H3,(H,38,43)(H,40,41);1-3,6-11,16-19,23H,4-5,12-15H2,(H,37,42)(H,39,40);4-13,18-19,24,35H,14-17H2,1-3H3,(H,34,39)(H,36,37);4-9,14-16,20H,2-3,10-13H2,1H3,(H,28,33)(H,30,31)
InChIKeyFQFFUXVHFCOEGH-UHFFFAOYSA-N
MW2222.15 g/mol
LogP26.82
Rot. Bonds43

About 3-[[4-[2-[(4-tert-butylphenyl)methyl]-3-(5-chloro-1H-indol-2-yl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-(5-chloro-1-methylindol-2-yl)-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[2-[(4-tert-butylphenyl)methyl]-3-(5-chloro-1H-indol-2-yl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-(5-chloro-1-methylindol-2-yl)-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 158109207) has the molecular formula C123H120Cl4F6N8O16 and a molecular weight of 2222.15 g/mol. Its IUPAC name is 3-[[4-[2-[(4-tert-butylphenyl)methyl]-3-(5-chloro-1H-indol-2-yl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-(5-chloro-1-methylindol-2-yl)-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[(4-tert-butylphenyl)methyl]-3-(5-chloro-1H-indol-2-yl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-(5-chloro-1-methylindol-2-yl)-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid
PubChem CID158109207
Molecular FormulaC123H120Cl4F6N8O16
Molecular Weight2222.15 g/mol
Exact Mass2218.75
IUPAC Name3-[[4-[2-[(4-tert-butylphenyl)methyl]-3-(5-chloro-1H-indol-2-yl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-(5-chloro-1-methylindol-2-yl)-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(CC(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)c2cc3cc(Cl)ccc3[nH]2)cc1.CC(C)CCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1.Cn1c(C(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)CC2CC2)cc2cc(Cl)ccc21.O=C(O)CCNC(=O)c1ccc(CC(CC2CC2)C(=O)c2cc3cc(Cl)ccc3n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C33H32ClF3N2O4.C32H28ClF3N2O4.C32H33ClN2O4.C26H27ClN2O4/c1-20(2)6-9-23(16-21-7-10-22(11-8-21)32(43)38-15-14-30(40)41)31(42)29-18-24-17-26(34)12-13-28(24)39(29)27-5-3-4-25(19-27)33(35,36)37;33-25-10-11-27-22(16-25)17-28(38(27)26-3-1-2-24(18-26)32(34,35)36)30(41)23(14-19-4-5-19)15-20-6-8-21(9-7-20)31(42)37-13-12-29(39)40;1-32(2,3)25-10-6-21(7-11-25)17-24(30(38)28-19-23-18-26(33)12-13-27(23)35-28)16-20-4-8-22(9-5-20)31(39)34-15-14-29(36)37;1-29-22-9-8-21(27)14-19(22)15-23(29)25(32)20(12-16-2-3-16)13-17-4-6-18(7-5-17)26(33)28-11-10-24(30)31/h3-5,7-8,10-13,17-20,23H,6,9,14-16H2,1-2H3,(H,38,43)(H,40,41);1-3,6-11,16-19,23H,4-5,12-15H2,(H,37,42)(H,39,40);4-13,18-19,24,35H,14-17H2,1-3H3,(H,34,39)(H,36,37);4-9,14-16,20H,2-3,10-13H2,1H3,(H,28,33)(H,30,31)
InChIKeyFQFFUXVHFCOEGH-UHFFFAOYSA-N
XLogP26.82
TPSA364.46 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds43
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002222.15
LogP ≤ 526.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 3-[[4-[2-[(4-tert-butylphenyl)methyl]-3-(5-chloro-1H-indol-2-yl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-(5-chloro-1-methylindol-2-yl)-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid
CID 54765285
3-[[4-[(2S)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 57390854
3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid
CID 57396140
3-[[4-[2-[5-Chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid
CID 16045124
3-[[4-[2-[5-Chloro-1-[3-[4-(trifluoromethyl)phenyl]phenyl]indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid
CID 16225389
3-[[4-[3-[5-Chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 16225390
3-[[4-[2-[5-Chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid
CID 16225592
3-({4-[(2Rs)-2-({5-chloro-1-[3-(trifluoromethyl)phenyl]-1h-indol-2-yl}carbonyl)-3,3-dimethylbutyl]benzoyl}amino)propanoic acid
CID 16225597
3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid
CID 66846375
3-[[4-[(2R)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid
CID 67482184
3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid
CID 67482218
3-[[4-[(2R)-3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67482222

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(4-tert-butylphenyl)methyl]-3-(5-chloro-1H-indol-2-yl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-(5-chloro-1-methylindol-2-yl)-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[(4-tert-butylphenyl)methyl]-3-(5-chloro-1H-indol-2-yl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-(5-chloro-1-methylindol-2-yl)-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid (CID 158109207) is 3-[[4-[2-[(4-tert-butylphenyl)methyl]-3-(5-chloro-1H-indol-2-yl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-(5-chloro-1-methylindol-2-yl)-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[(4-tert-butylphenyl)methyl]-3-(5-chloro-1H-indol-2-yl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-(5-chloro-1-methylindol-2-yl)-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[(4-tert-butylphenyl)methyl]-3-(5-chloro-1H-indol-2-yl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-(5-chloro-1-methylindol-2-yl)-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid is CC(C)(C)c1ccc(CC(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)c2cc3cc(Cl)ccc3[nH]2)cc1.CC(C)CCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1.Cn1c(C(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)CC2CC2)cc2cc(Cl)ccc21.O=C(O)CCNC(=O)c1ccc(CC(CC2CC2)C(=O)c2cc3cc(Cl)ccc3n2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[[4-[2-[(4-tert-butylphenyl)methyl]-3-(5-chloro-1H-indol-2-yl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-(5-chloro-1-methylindol-2-yl)-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid?
The InChIKey is FQFFUXVHFCOEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF3N2O4.C32H28ClF3N2O4.C32H33ClN2O4.C26H27ClN2O4/c1-20(2)6-9-23(16-21-7-10-22(11-8-21)32(43)38-15-14-30(40)41)31(42)29-18-24-17-26(34)12-13-28(24)39(29)27-5-3-4-25(19-27)33(35,36)37;33-25-10-11-27-22(16-25)17-28(38(27)26-3-1-2-24(18-26)32(34,35)36)30(41)23(14-19-4-5-19)15-20-6-8-21(9-7-20)31(42)37-13-12-29(39)40;1-32(2,3)25-10-6-21(7-11-25)17-24(30(38)28-19-23-18-26(33)12-13-27(23)35-28)16-20-4-8-22(9-5-20)31(39)34-15-14-29(36)37;1-29-22-9-8-21(27)14-19(22)15-23(29)25(32)20(12-16-2-3-16)13-17-4-6-18(7-5-17)26(33)28-11-10-24(30)31/h3-5,7-8,10-13,17-20,23H,6,9,14-16H2,1-2H3,(H,38,43)(H,40,41);1-3,6-11,16-19,23H,4-5,12-15H2,(H,37,42)(H,39,40);4-13,18-19,24,35H,14-17H2,1-3H3,(H,34,39)(H,36,37);4-9,14-16,20H,2-3,10-13H2,1H3,(H,28,33)(H,30,31).
What are the key properties of 3-[[4-[2-[(4-tert-butylphenyl)methyl]-3-(5-chloro-1H-indol-2-yl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-(5-chloro-1-methylindol-2-yl)-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[(4-tert-butylphenyl)methyl]-3-(5-chloro-1H-indol-2-yl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-(5-chloro-1-methylindol-2-yl)-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 2222.15 g/mol, XLogP of 26.82, 43 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[(4-tert-butylphenyl)methyl]-3-(5-chloro-1H-indol-2-yl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[3-(5-chloro-1-methylindol-2-yl)-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid;3-[[4-[3-[5-chloro-1-[3-(trifluoromethyl)phenyl]indol-2-yl]-2-(cyclopropylmethyl)-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 158109207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).