(2S)-2-[[(2S,3aR,8bR)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2S)-pyrrolidine-2-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid

C29H40N4O4 — CID 56683462

IUPAC(2S)-2-[[(2S,3aR,8bR)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2S)-pyrrolidine-2-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid
SMILESCC(C)=CCC/C(C)=C/C[C@]12C[C@@H](C(=O)N[C@@H](C)C(=O)O)N(C(=O)[C@@H]3CCCN3)[C@H]1Nc1ccccc12
InChIInChI=1S/C29H40N4O4/c1-18(2)9-7-10-19(3)14-15-29-17-24(25(34)31-20(4)27(36)37)33(26(35)23-13-8-16-30-23)28(29)32-22-12-6-5-11-21(22)29/h5-6,9,11-12,14,20,23-24,28,30,32H,7-8,10,13,15-17H2,1-4H3,(H,31,34)(H,36,37)/b19-14+/t20-,23-,24-,28+,29+/m0/s1
InChIKeyFUOBJHHWVPZNJN-UVNSKXAYSA-N
MW508.66 g/mol
LogP3.70
Rot. Bonds9

About (2S)-2-[[(2S,3aR,8bR)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2S)-pyrrolidine-2-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid

(2S)-2-[[(2S,3aR,8bR)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2S)-pyrrolidine-2-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid (PubChem CID 56683462) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is (2S)-2-[[(2S,3aR,8bR)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2S)-pyrrolidine-2-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3aR,8bR)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2S)-pyrrolidine-2-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid
PubChem CID56683462
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Name(2S)-2-[[(2S,3aR,8bR)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2S)-pyrrolidine-2-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid
SMILESCC(C)=CCC/C(C)=C/C[C@]12C[C@@H](C(=O)N[C@@H](C)C(=O)O)N(C(=O)[C@@H]3CCCN3)[C@H]1Nc1ccccc12
InChIInChI=1S/C29H40N4O4/c1-18(2)9-7-10-19(3)14-15-29-17-24(25(34)31-20(4)27(36)37)33(26(35)23-13-8-16-30-23)28(29)32-22-12-6-5-11-21(22)29/h5-6,9,11-12,14,20,23-24,28,30,32H,7-8,10,13,15-17H2,1-4H3,(H,31,34)(H,36,37)/b19-14+/t20-,23-,24-,28+,29+/m0/s1
InChIKeyFUOBJHHWVPZNJN-UVNSKXAYSA-N
XLogP3.70
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S,3aR,8bR)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2S)-pyrrolidine-2-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3aR,8bR)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2S)-pyrrolidine-2-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3aR,8bR)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2S)-pyrrolidine-2-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid (CID 56683462) is (2S)-2-[[(2S,3aR,8bR)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2S)-pyrrolidine-2-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3aR,8bR)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2S)-pyrrolidine-2-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3aR,8bR)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2S)-pyrrolidine-2-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid is CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](C(=O)N[C@@H](C)C(=O)O)N(C(=O)[C@@H]3CCCN3)[C@H]1Nc1ccccc12.
What is the InChIKey of (2S)-2-[[(2S,3aR,8bR)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2S)-pyrrolidine-2-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid?
The InChIKey is FUOBJHHWVPZNJN-UVNSKXAYSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-18(2)9-7-10-19(3)14-15-29-17-24(25(34)31-20(4)27(36)37)33(26(35)23-13-8-16-30-23)28(29)32-22-12-6-5-11-21(22)29/h5-6,9,11-12,14,20,23-24,28,30,32H,7-8,10,13,15-17H2,1-4H3,(H,31,34)(H,36,37)/b19-14+/t20-,23-,24-,28+,29+/m0/s1.
What are the key properties of (2S)-2-[[(2S,3aR,8bR)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2S)-pyrrolidine-2-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid?
(2S)-2-[[(2S,3aR,8bR)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2S)-pyrrolidine-2-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid has a molecular weight of 508.66 g/mol, XLogP of 3.70, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3aR,8bR)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[(2S)-pyrrolidine-2-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 56683462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).