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

C28H39N5O5 — CID 56663106

IUPAC(2S)-2-[[(2S,3aR,8bR)-3-[(2S)-2,4-diamino-4-oxobutanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-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](N)CC(N)=O)[C@H]1Nc1ccccc12
InChIInChI=1S/C28H39N5O5/c1-16(2)8-7-9-17(3)12-13-28-15-22(24(35)31-18(4)26(37)38)33(25(36)20(29)14-23(30)34)27(28)32-21-11-6-5-10-19(21)28/h5-6,8,10-12,18,20,22,27,32H,7,9,13-15,29H2,1-4H3,(H2,30,34)(H,31,35)(H,37,38)/b17-12+/t18-,20-,22-,27+,28+/m0/s1
InChIKeyDHHBDDSHDCSRDT-QTSFBAGUSA-N
MW525.65 g/mol
LogP2.15
Rot. Bonds11

About (2S)-2-[[(2S,3aR,8bR)-3-[(2S)-2,4-diamino-4-oxobutanoyl]-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)-2,4-diamino-4-oxobutanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid (PubChem CID 56663106) has the molecular formula C28H39N5O5 and a molecular weight of 525.65 g/mol. Its IUPAC name is (2S)-2-[[(2S,3aR,8bR)-3-[(2S)-2,4-diamino-4-oxobutanoyl]-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)-2,4-diamino-4-oxobutanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid
PubChem CID56663106
Molecular FormulaC28H39N5O5
Molecular Weight525.65 g/mol
Exact Mass525.30
IUPAC Name(2S)-2-[[(2S,3aR,8bR)-3-[(2S)-2,4-diamino-4-oxobutanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-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](N)CC(N)=O)[C@H]1Nc1ccccc12
InChIInChI=1S/C28H39N5O5/c1-16(2)8-7-9-17(3)12-13-28-15-22(24(35)31-18(4)26(37)38)33(25(36)20(29)14-23(30)34)27(28)32-21-11-6-5-10-19(21)28/h5-6,8,10-12,18,20,22,27,32H,7,9,13-15,29H2,1-4H3,(H2,30,34)(H,31,35)(H,37,38)/b17-12+/t18-,20-,22-,27+,28+/m0/s1
InChIKeyDHHBDDSHDCSRDT-QTSFBAGUSA-N
XLogP2.15
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S,3aR,8bR)-3-[(2S)-2,4-diamino-4-oxobutanoyl]-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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Related Compounds

(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
4-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653555
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 22653955
2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18477845
(2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid
CID 25189372
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 22658733
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18482614
3-[1-amino-2-(3,7-dimethylocta-2,6-dienylamino)ethyl]-1,2-dihydroindol-3-ol
CID 175171225
4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18223312
4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18616075
4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 22657923
(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 175742269

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3aR,8bR)-3-[(2S)-2,4-diamino-4-oxobutanoyl]-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)-2,4-diamino-4-oxobutanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid (CID 56663106) is (2S)-2-[[(2S,3aR,8bR)-3-[(2S)-2,4-diamino-4-oxobutanoyl]-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)-2,4-diamino-4-oxobutanoyl]-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)-2,4-diamino-4-oxobutanoyl]-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)=CCC/C(C)=C/C[C@]12C[C@@H](C(=O)N[C@@H](C)C(=O)O)N(C(=O)[C@@H](N)CC(N)=O)[C@H]1Nc1ccccc12.
What is the InChIKey of (2S)-2-[[(2S,3aR,8bR)-3-[(2S)-2,4-diamino-4-oxobutanoyl]-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 DHHBDDSHDCSRDT-QTSFBAGUSA-N. The full InChI is InChI=1S/C28H39N5O5/c1-16(2)8-7-9-17(3)12-13-28-15-22(24(35)31-18(4)26(37)38)33(25(36)20(29)14-23(30)34)27(28)32-21-11-6-5-10-19(21)28/h5-6,8,10-12,18,20,22,27,32H,7,9,13-15,29H2,1-4H3,(H2,30,34)(H,31,35)(H,37,38)/b17-12+/t18-,20-,22-,27+,28+/m0/s1.
What are the key properties of (2S)-2-[[(2S,3aR,8bR)-3-[(2S)-2,4-diamino-4-oxobutanoyl]-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)-2,4-diamino-4-oxobutanoyl]-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 525.65 g/mol, XLogP of 2.15, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3aR,8bR)-3-[(2S)-2,4-diamino-4-oxobutanoyl]-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 56663106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).