(2S,3S)-2-[[(5S,11bR)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid

C28H28F3N3O4 — CID 58750942

IUPAC(2S,3S)-2-[[(5S,11bR)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2CC(c3cccc(C(F)(F)F)c3)C(=O)N21)C(=O)O
InChIInChI=1S/C28H28F3N3O4/c1-3-14(2)23(27(37)38)33-25(35)22-13-19-17-9-4-5-10-20(17)32-24(19)21-12-18(26(36)34(21)22)15-7-6-8-16(11-15)28(29,30)31/h4-11,14,18,21-23,32H,3,12-13H2,1-2H3,(H,33,35)(H,37,38)/t14-,18?,21+,22-,23-/m0/s1
InChIKeyMAILNEOULJVNNK-VWGUCONMSA-N
MW527.54 g/mol
LogP4.78
Rot. Bonds6

About (2S,3S)-2-[[(5S,11bR)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(5S,11bR)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 58750942) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is (2S,3S)-2-[[(5S,11bR)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(5S,11bR)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid
PubChem CID58750942
Molecular FormulaC28H28F3N3O4
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC Name(2S,3S)-2-[[(5S,11bR)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2CC(c3cccc(C(F)(F)F)c3)C(=O)N21)C(=O)O
InChIInChI=1S/C28H28F3N3O4/c1-3-14(2)23(27(37)38)33-25(35)22-13-19-17-9-4-5-10-20(17)32-24(19)21-12-18(26(36)34(21)22)15-7-6-8-16(11-15)28(29,30)31/h4-11,14,18,21-23,32H,3,12-13H2,1-2H3,(H,33,35)(H,37,38)/t14-,18?,21+,22-,23-/m0/s1
InChIKeyMAILNEOULJVNNK-VWGUCONMSA-N
XLogP4.78
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-[[(5S,11bR)-8-hydroxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid
CID 11188751
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 44578774
(2R,11S)-N-[(2S,3R)-1-(butylamino)-3-methyl-1-oxopentan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 40826403
(2R,11S)-N-[(2S,3S)-1-[(2-chloro-6-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 95373408
2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid
CID 73255975
(2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid
CID 119360146
tert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate
CID 15453576
(2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 40944039
methyl (2S)-2-[[(2R,5R,11bS)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate
CID 11629126
tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11707484
(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2R,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]butanoic acid
CID 95373140

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(5S,11bR)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(5S,11bR)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid (CID 58750942) is (2S,3S)-2-[[(5S,11bR)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(5S,11bR)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(5S,11bR)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2CC(c3cccc(C(F)(F)F)c3)C(=O)N21)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(5S,11bR)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is MAILNEOULJVNNK-VWGUCONMSA-N. The full InChI is InChI=1S/C28H28F3N3O4/c1-3-14(2)23(27(37)38)33-25(35)22-13-19-17-9-4-5-10-20(17)32-24(19)21-12-18(26(36)34(21)22)15-7-6-8-16(11-15)28(29,30)31/h4-11,14,18,21-23,32H,3,12-13H2,1-2H3,(H,33,35)(H,37,38)/t14-,18?,21+,22-,23-/m0/s1.
What are the key properties of (2S,3S)-2-[[(5S,11bR)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(5S,11bR)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 527.54 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(5S,11bR)-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 58750942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).