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

C30H44N4O4 — CID 56659646

IUPAC(2S)-2-[[(2S,3aR,8bR)-3-[(2S,3S)-2-amino-3-methylpentanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1[C@H]2Nc3ccccc3[C@@]2(C/C=C(\C)CCC=C(C)C)C[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C30H44N4O4/c1-7-20(5)25(31)27(36)34-24(26(35)32-21(6)28(37)38)17-30(16-15-19(4)12-10-11-18(2)3)22-13-8-9-14-23(22)33-29(30)34/h8-9,11,13-15,20-21,24-25,29,33H,7,10,12,16-17,31H2,1-6H3,(H,32,35)(H,37,38)/b19-15+/t20-,21-,24-,25-,29+,30+/m0/s1
InChIKeyCDOUMCHSQCCPSI-ZOUKXFKGSA-N
MW524.71 g/mol
LogP4.32
Rot. Bonds11

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

(2S)-2-[[(2S,3aR,8bR)-3-[(2S,3S)-2-amino-3-methylpentanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid (PubChem CID 56659646) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is (2S)-2-[[(2S,3aR,8bR)-3-[(2S,3S)-2-amino-3-methylpentanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3aR,8bR)-3-[(2S,3S)-2-amino-3-methylpentanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid
PubChem CID56659646
Molecular FormulaC30H44N4O4
Molecular Weight524.71 g/mol
Exact Mass524.34
IUPAC Name(2S)-2-[[(2S,3aR,8bR)-3-[(2S,3S)-2-amino-3-methylpentanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1[C@H]2Nc3ccccc3[C@@]2(C/C=C(\C)CCC=C(C)C)C[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C30H44N4O4/c1-7-20(5)25(31)27(36)34-24(26(35)32-21(6)28(37)38)17-30(16-15-19(4)12-10-11-18(2)3)22-13-8-9-14-23(22)33-29(30)34/h8-9,11,13-15,20-21,24-25,29,33H,7,10,12,16-17,31H2,1-6H3,(H,32,35)(H,37,38)/b19-15+/t20-,21-,24-,25-,29+,30+/m0/s1
InChIKeyCDOUMCHSQCCPSI-ZOUKXFKGSA-N
XLogP4.32
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 54.32
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)-3-[(2S,3S)-2-amino-3-methylpentanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-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)-3-[(2S,3S)-2-amino-3-methylpentanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3aR,8bR)-3-[(2S,3S)-2-amino-3-methylpentanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid (CID 56659646) is (2S)-2-[[(2S,3aR,8bR)-3-[(2S,3S)-2-amino-3-methylpentanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-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)-3-[(2S,3S)-2-amino-3-methylpentanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3aR,8bR)-3-[(2S,3S)-2-amino-3-methylpentanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid is CC[C@H](C)[C@H](N)C(=O)N1[C@H]2Nc3ccccc3[C@@]2(C/C=C(\C)CCC=C(C)C)C[C@H]1C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3aR,8bR)-3-[(2S,3S)-2-amino-3-methylpentanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid?
The InChIKey is CDOUMCHSQCCPSI-ZOUKXFKGSA-N. The full InChI is InChI=1S/C30H44N4O4/c1-7-20(5)25(31)27(36)34-24(26(35)32-21(6)28(37)38)17-30(16-15-19(4)12-10-11-18(2)3)22-13-8-9-14-23(22)33-29(30)34/h8-9,11,13-15,20-21,24-25,29,33H,7,10,12,16-17,31H2,1-6H3,(H,32,35)(H,37,38)/b19-15+/t20-,21-,24-,25-,29+,30+/m0/s1.
What are the key properties of (2S)-2-[[(2S,3aR,8bR)-3-[(2S,3S)-2-amino-3-methylpentanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid?
(2S)-2-[[(2S,3aR,8bR)-3-[(2S,3S)-2-amino-3-methylpentanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid has a molecular weight of 524.71 g/mol, XLogP of 4.32, 11 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)-3-[(2S,3S)-2-amino-3-methylpentanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 56659646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).