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

C28H42N4O4 — CID 11762802

IUPAC(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid
SMILESCC[C@H](NC(=O)[C@@H](NC)C(C)(C)c1cn(C)c2ccccc12)C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C
InChIInChI=1S/C28H42N4O4/c1-10-21(26(34)32(9)23(17(2)3)15-18(4)27(35)36)30-25(33)24(29-7)28(5,6)20-16-31(8)22-14-12-11-13-19(20)22/h11-17,21,23-24,29H,10H2,1-9H3,(H,30,33)(H,35,36)/b18-15+/t21-,23+,24+/m0/s1
InChIKeyOYJLLIBVCSDTHM-LOKBLVCQSA-N
MW498.67 g/mol
LogP3.45
Rot. Bonds11

About (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-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)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid (PubChem CID 11762802) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-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)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid
PubChem CID11762802
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC Name(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid
SMILESCC[C@H](NC(=O)[C@@H](NC)C(C)(C)c1cn(C)c2ccccc12)C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C
InChIInChI=1S/C28H42N4O4/c1-10-21(26(34)32(9)23(17(2)3)15-18(4)27(35)36)30-25(33)24(29-7)28(5,6)20-16-31(8)22-14-12-11-13-19(20)22/h11-17,21,23-24,29H,10H2,1-9H3,(H,30,33)(H,35,36)/b18-15+/t21-,23+,24+/m0/s1
InChIKeyOYJLLIBVCSDTHM-LOKBLVCQSA-N
XLogP3.45
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-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)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid (CID 11762802) is (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-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)-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)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid is CC[C@H](NC(=O)[C@@H](NC)C(C)(C)c1cn(C)c2ccccc12)C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C.
What is the InChIKey of (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid?
The InChIKey is OYJLLIBVCSDTHM-LOKBLVCQSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-10-21(26(34)32(9)23(17(2)3)15-18(4)27(35)36)30-25(33)24(29-7)28(5,6)20-16-31(8)22-14-12-11-13-19(20)22/h11-17,21,23-24,29H,10H2,1-9H3,(H,30,33)(H,35,36)/b18-15+/t21-,23+,24+/m0/s1.
What are the key properties of (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-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)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid has a molecular weight of 498.67 g/mol, XLogP of 3.45, 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)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid is sourced from PubChem (CID 11762802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).