(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid

C29H44N4O4 — CID 5470574

IUPAC(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C)C(C)(C)c1cn(C)c2ccccc12
InChIInChI=1S/C29H44N4O4/c1-17(2)23(15-19(5)28(36)37)33(10)27(35)24(18(3)4)31-26(34)25(30-8)29(6,7)21-16-32(9)22-14-12-11-13-20(21)22/h11-18,23-25,30H,1-10H3,(H,31,34)(H,36,37)/b19-15+/t23-,24+,25-/m1/s1
InChIKeyXLMQHOWHUACFMZ-OMZRSGGISA-N
MW512.70 g/mol
LogP3.70
Rot. Bonds11

About (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid

(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid (PubChem CID 5470574) has the molecular formula C29H44N4O4 and a molecular weight of 512.70 g/mol. Its IUPAC name is (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid
PubChem CID5470574
Molecular FormulaC29H44N4O4
Molecular Weight512.70 g/mol
Exact Mass512.34
IUPAC Name(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C)C(C)(C)c1cn(C)c2ccccc12
InChIInChI=1S/C29H44N4O4/c1-17(2)23(15-19(5)28(36)37)33(10)27(35)24(18(3)4)31-26(34)25(30-8)29(6,7)21-16-32(9)22-14-12-11-13-20(21)22/h11-18,23-25,30H,1-10H3,(H,31,34)(H,36,37)/b19-15+/t23-,24+,25-/m1/s1
InChIKeyXLMQHOWHUACFMZ-OMZRSGGISA-N
XLogP3.70
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid?
The IUPAC name of (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid (CID 5470574) is (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid.
What is the SMILES notation for (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid?
The canonical SMILES for (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C)C(C)(C)c1cn(C)c2ccccc12.
What is the InChIKey of (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid?
The InChIKey is XLMQHOWHUACFMZ-OMZRSGGISA-N. The full InChI is InChI=1S/C29H44N4O4/c1-17(2)23(15-19(5)28(36)37)33(10)27(35)24(18(3)4)31-26(34)25(30-8)29(6,7)21-16-32(9)22-14-12-11-13-20(21)22/h11-18,23-25,30H,1-10H3,(H,31,34)(H,36,37)/b19-15+/t23-,24+,25-/m1/s1.
What are the key properties of (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid?
(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid has a molecular weight of 512.70 g/mol, XLogP of 3.70, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid is sourced from PubChem (CID 5470574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).