(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

C21H25N3O5 — CID 11188751

IUPAC(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
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@H]2CCC(=O)N21)C(=O)O
InChIInChI=1S/C21H25N3O5/c1-3-10(2)18(21(28)29)23-20(27)16-9-13-12-8-11(25)4-5-14(12)22-19(13)15-6-7-17(26)24(15)16/h4-5,8,10,15-16,18,22,25H,3,6-7,9H2,1-2H3,(H,23,27)(H,28,29)/t10-,15+,16-,18-/m0/s1
InChIKeyWGMIJJKSDDMPMF-LEFZOWDCSA-N
MW399.45 g/mol
LogP2.08
Rot. Bonds5

About (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

(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 (PubChem CID 11188751) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11188751
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(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
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@H]2CCC(=O)N21)C(=O)O
InChIInChI=1S/C21H25N3O5/c1-3-10(2)18(21(28)29)23-20(27)16-9-13-12-8-11(25)4-5-14(12)22-19(13)15-6-7-17(26)24(15)16/h4-5,8,10,15-16,18,22,25H,3,6-7,9H2,1-2H3,(H,23,27)(H,28,29)/t10-,15+,16-,18-/m0/s1
InChIKeyWGMIJJKSDDMPMF-LEFZOWDCSA-N
XLogP2.08
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
CID 6995638
(2S,11S)-N-[(2S,3R)-1-(cyclopropylamino)-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 40826243
(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylate
CID 6995637
(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
(2S,3S)-3-methyl-2-[[(3R)-6-oxopiperidine-3-carbonyl]amino]pentanoic acid
CID 129380712
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
(2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
CID 119194097
2-[(2S,12bS)-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]butyl acetate
CID 15161606
(2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid
CID 7096551
2-[(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)amino]-3-methylpentanoic acid
CID 43356547
(2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 40944039

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@H]2CCC(=O)N21)C(=O)O.
What is the InChIKey of (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?
The InChIKey is WGMIJJKSDDMPMF-LEFZOWDCSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-3-10(2)18(21(28)29)23-20(27)16-9-13-12-8-11(25)4-5-14(12)22-19(13)15-6-7-17(26)24(15)16/h4-5,8,10,15-16,18,22,25H,3,6-7,9H2,1-2H3,(H,23,27)(H,28,29)/t10-,15+,16-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.45 g/mol, XLogP of 2.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11188751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).