(E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C29H43N3O5 — CID 118715406

IUPAC(E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-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)(C)c1coc2ccccc12
InChIInChI=1S/C29H43N3O5/c1-17(2)21(15-18(3)27(35)36)32(10)26(34)24(28(4,5)6)31-25(33)23(30-9)29(7,8)20-16-37-22-14-12-11-13-19(20)22/h11-17,21,23-24,30H,1-10H3,(H,31,33)(H,35,36)/b18-15+/t21-,23-,24-/m1/s1
InChIKeyUNGMFLJUSGPOIN-OBSBHZRGSA-N
MW513.68 g/mol
LogP4.34
Rot. Bonds10

About (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 118715406) has the molecular formula C29H43N3O5 and a molecular weight of 513.68 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID118715406
Molecular FormulaC29H43N3O5
Molecular Weight513.68 g/mol
Exact Mass513.32
IUPAC Name(E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-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)(C)c1coc2ccccc12
InChIInChI=1S/C29H43N3O5/c1-17(2)21(15-18(3)27(35)36)32(10)26(34)24(28(4,5)6)31-25(33)23(30-9)29(7,8)20-16-37-22-14-12-11-13-19(20)22/h11-17,21,23-24,30H,1-10H3,(H,31,33)(H,35,36)/b18-15+/t21-,23-,24-/m1/s1
InChIKeyUNGMFLJUSGPOIN-OBSBHZRGSA-N
XLogP4.34
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.68
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 118715406) is (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-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)(C)c1coc2ccccc12.
What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is UNGMFLJUSGPOIN-OBSBHZRGSA-N. The full InChI is InChI=1S/C29H43N3O5/c1-17(2)21(15-18(3)27(35)36)32(10)26(34)24(28(4,5)6)31-25(33)23(30-9)29(7,8)20-16-37-22-14-12-11-13-19(20)22/h11-17,21,23-24,30H,1-10H3,(H,31,33)(H,35,36)/b18-15+/t21-,23-,24-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 513.68 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 118715406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).