(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

C32H57N5O5 — CID 11801589

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C32H57N5O5/c1-10-24(8)28(31(40)35-25(9)32(41)42)37-30(39)27(21(4)5)36-29(38)26(33)19-34-18-17-23(7)16-12-15-22(6)14-11-13-20(2)3/h13,15,17,21,24-28,34H,10-12,14,16,18-19,33H2,1-9H3,(H,35,40)(H,36,38)(H,37,39)(H,41,42)/b22-15+,23-17+/t24-,25-,26-,27-,28-/m0/s1
InChIKeyZGNWCDXMXLDLGA-CTSSWPDSSA-N
MW591.84 g/mol
LogP3.58
Rot. Bonds20

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (PubChem CID 11801589) has the molecular formula C32H57N5O5 and a molecular weight of 591.84 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
PubChem CID11801589
Molecular FormulaC32H57N5O5
Molecular Weight591.84 g/mol
Exact Mass591.44
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C32H57N5O5/c1-10-24(8)28(31(40)35-25(9)32(41)42)37-30(39)27(21(4)5)36-29(38)26(33)19-34-18-17-23(7)16-12-15-22(6)14-11-13-20(2)3/h13,15,17,21,24-28,34H,10-12,14,16,18-19,33H2,1-9H3,(H,35,40)(H,36,38)(H,37,39)(H,41,42)/b22-15+,23-17+/t24-,25-,26-,27-,28-/m0/s1
InChIKeyZGNWCDXMXLDLGA-CTSSWPDSSA-N
XLogP3.58
TPSA162.65 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.84
LogP ≤ 53.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18310022
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18224161
2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173050794
2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid
CID 22700749
(4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11542137
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22706407
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 22702651
2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18254684
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 11781595
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 162672111
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250492
4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 22702159

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (CID 11801589) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The InChIKey is ZGNWCDXMXLDLGA-CTSSWPDSSA-N. The full InChI is InChI=1S/C32H57N5O5/c1-10-24(8)28(31(40)35-25(9)32(41)42)37-30(39)27(21(4)5)36-29(38)26(33)19-34-18-17-23(7)16-12-15-22(6)14-11-13-20(2)3/h13,15,17,21,24-28,34H,10-12,14,16,18-19,33H2,1-9H3,(H,35,40)(H,36,38)(H,37,39)(H,41,42)/b22-15+,23-17+/t24-,25-,26-,27-,28-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid has a molecular weight of 591.84 g/mol, XLogP of 3.58, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 11801589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).