(2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]oxyacetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid

C33H55N5O9 — CID 145149626

IUPAC(2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]oxyacetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid
SMILESC/C=C(\C)CC(C)CC/C=C(\C)C(=O)OCC(=O)NC(C)C(=O)N(C)CC(=O)N(C)CC(=O)NC(C(=O)N[C@H](C)C(=O)O)C(C)CC
InChIInChI=1S/C33H55N5O9/c1-11-20(3)16-21(4)14-13-15-23(6)33(46)47-19-27(40)34-24(7)31(43)38(10)18-28(41)37(9)17-26(39)36-29(22(5)12-2)30(42)35-25(8)32(44)45/h11,15,21-22,24-25,29H,12-14,16-19H2,1-10H3,(H,34,40)(H,35,42)(H,36,39)(H,44,45)/b20-11+,23-15+/t21?,22?,24?,25-,29?/m1/s1
InChIKeyKQFUIBBSNKXQGE-BNTFDBPGSA-N
MW665.83 g/mol
LogP1.79
Rot. Bonds20

About (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]oxyacetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid

(2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]oxyacetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 145149626) has the molecular formula C33H55N5O9 and a molecular weight of 665.83 g/mol. Its IUPAC name is (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]oxyacetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]oxyacetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid
PubChem CID145149626
Molecular FormulaC33H55N5O9
Molecular Weight665.83 g/mol
Exact Mass665.40
IUPAC Name(2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]oxyacetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid
SMILESC/C=C(\C)CC(C)CC/C=C(\C)C(=O)OCC(=O)NC(C)C(=O)N(C)CC(=O)N(C)CC(=O)NC(C(=O)N[C@H](C)C(=O)O)C(C)CC
InChIInChI=1S/C33H55N5O9/c1-11-20(3)16-21(4)14-13-15-23(6)33(46)47-19-27(40)34-24(7)31(43)38(10)18-28(41)37(9)17-26(39)36-29(22(5)12-2)30(42)35-25(8)32(44)45/h11,15,21-22,24-25,29H,12-14,16-19H2,1-10H3,(H,34,40)(H,35,42)(H,36,39)(H,44,45)/b20-11+,23-15+/t21?,22?,24?,25-,29?/m1/s1
InChIKeyKQFUIBBSNKXQGE-BNTFDBPGSA-N
XLogP1.79
TPSA191.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.83
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]oxyacetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[(2R)-2-[[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid;toluene
CID 145149728
(2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-(2-methylprop-2-enoyloxy)acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid
CID 145149681
[2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-2,6,8-trimethyldeca-2,8-dienoate
CID 145149644
[2-[[1-[[2-[[2-[[1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (E,8S)-2,6,8-trimethyldec-2-enoate;4-methylphenol;propane
CID 145149678
[2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-6,8-dimethyldeca-2,8-dienoate
CID 145149731
(2S,3R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(E,6S,7R)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-2,6,8-trimethyldec-2-enoyl]oxy-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-3-methylpentanoic acid
CID 138732150
(2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid
CID 139404582
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18488485
3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18488345
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18487683
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 10133877
2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid
CID 22700749

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]oxyacetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]oxyacetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid (CID 145149626) is (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]oxyacetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]oxyacetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]oxyacetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid is C/C=C(\C)CC(C)CC/C=C(\C)C(=O)OCC(=O)NC(C)C(=O)N(C)CC(=O)N(C)CC(=O)NC(C(=O)N[C@H](C)C(=O)O)C(C)CC.
What is the InChIKey of (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]oxyacetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid?
The InChIKey is KQFUIBBSNKXQGE-BNTFDBPGSA-N. The full InChI is InChI=1S/C33H55N5O9/c1-11-20(3)16-21(4)14-13-15-23(6)33(46)47-19-27(40)34-24(7)31(43)38(10)18-28(41)37(9)17-26(39)36-29(22(5)12-2)30(42)35-25(8)32(44)45/h11,15,21-22,24-25,29H,12-14,16-19H2,1-10H3,(H,34,40)(H,35,42)(H,36,39)(H,44,45)/b20-11+,23-15+/t21?,22?,24?,25-,29?/m1/s1.
What are the key properties of (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]oxyacetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid?
(2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]oxyacetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 665.83 g/mol, XLogP of 1.79, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-[(2E,8E)-2,6,8-trimethyldeca-2,8-dienoyl]oxyacetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 145149626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).