(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

C41H66N6O8 — CID 145149728

IUPAC(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
SMILESC/C=C(\C)CC(C)CC/C=C(\C)C(=O)N[C@H](C)C(=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.Cc1ccccc1
InChIInChI=1S/C34H58N6O8.C7H8/c1-12-20(3)17-21(4)15-14-16-23(6)30(43)35-24(7)31(44)36-25(8)33(46)40(11)19-28(42)39(10)18-27(41)38-29(22(5)13-2)32(45)37-26(9)34(47)48;1-7-5-3-2-4-6-7/h12,16,21-22,24-26,29H,13-15,17-19H2,1-11H3,(H,35,43)(H,36,44)(H,37,45)(H,38,41)(H,47,48);2-6H,1H3/b20-12+,23-16+;/t21?,22?,24-,25?,26-,29?;/m1./s1
InChIKeyLYTYMUWYEANRTE-LAHSSGMBSA-N
MW771.01 g/mol
LogP3.75
Rot. Bonds20

About (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

(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 (PubChem CID 145149728) has the molecular formula C41H66N6O8 and a molecular weight of 771.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145149728
Molecular FormulaC41H66N6O8
Molecular Weight771.01 g/mol
Exact Mass770.49
IUPAC Name(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
SMILESC/C=C(\C)CC(C)CC/C=C(\C)C(=O)N[C@H](C)C(=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.Cc1ccccc1
InChIInChI=1S/C34H58N6O8.C7H8/c1-12-20(3)17-21(4)15-14-16-23(6)30(43)35-24(7)31(44)36-25(8)33(46)40(11)19-28(42)39(10)18-27(41)38-29(22(5)13-2)32(45)37-26(9)34(47)48;1-7-5-3-2-4-6-7/h12,16,21-22,24-26,29H,13-15,17-19H2,1-11H3,(H,35,43)(H,36,44)(H,37,45)(H,38,41)(H,47,48);2-6H,1H3/b20-12+,23-16+;/t21?,22?,24-,25?,26-,29?;/m1./s1
InChIKeyLYTYMUWYEANRTE-LAHSSGMBSA-N
XLogP3.75
TPSA194.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500771.01
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[[(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 with MolForge

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Related Compounds

(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
[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
(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
(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
[2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl] (2E,8E)-6,8-dimethyldeca-2,8-dienoate
CID 145149731
(2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid
CID 139404582
CID 161054621
CID 161054621
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18488485
2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18488298
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid
CID 163073514
N-(3,3-diphenylpropyl)-3-methyl-2-(3-methylbutanoylamino)pentanamide
CID 42703936

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C(\C)CC(C)CC/C=C(\C)C(=O)N[C@H](C)C(=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.Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is LYTYMUWYEANRTE-LAHSSGMBSA-N. The full InChI is InChI=1S/C34H58N6O8.C7H8/c1-12-20(3)17-21(4)15-14-16-23(6)30(43)35-24(7)31(44)36-25(8)33(46)40(11)19-28(42)39(10)18-27(41)38-29(22(5)13-2)32(45)37-26(9)34(47)48;1-7-5-3-2-4-6-7/h12,16,21-22,24-26,29H,13-15,17-19H2,1-11H3,(H,35,43)(H,36,44)(H,37,45)(H,38,41)(H,47,48);2-6H,1H3/b20-12+,23-16+;/t21?,22?,24-,25?,26-,29?;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 771.01 g/mol, XLogP of 3.75, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145149728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).