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

C29H47N3O4 — CID 10436093

IUPAC(E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-dimethylphenyl)-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)c1cc(C)cc(C)c1
InChIInChI=1S/C29H47N3O4/c1-17(2)22(16-20(5)27(35)36)32(12)26(34)24(28(6,7)8)31-25(33)23(30-11)29(9,10)21-14-18(3)13-19(4)15-21/h13-17,22-24,30H,1-12H3,(H,31,33)(H,35,36)/b20-16+/t22-,23-,24-/m1/s1
InChIKeyVQFFDAVWRQSYDL-SOLWDGIASA-N
MW501.71 g/mol
LogP4.21
Rot. Bonds10

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

(E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 10436093) has the molecular formula C29H47N3O4 and a molecular weight of 501.71 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID10436093
Molecular FormulaC29H47N3O4
Molecular Weight501.71 g/mol
Exact Mass501.36
IUPAC Name(E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-dimethylphenyl)-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)c1cc(C)cc(C)c1
InChIInChI=1S/C29H47N3O4/c1-17(2)22(16-20(5)27(35)36)32(12)26(34)24(28(6,7)8)31-25(33)23(30-11)29(9,10)21-14-18(3)13-19(4)15-21/h13-17,22-24,30H,1-12H3,(H,31,33)(H,35,36)/b20-16+/t22-,23-,24-/m1/s1
InChIKeyVQFFDAVWRQSYDL-SOLWDGIASA-N
XLogP4.21
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.71
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 10436093) is (E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-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)c1cc(C)cc(C)c1.
What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is VQFFDAVWRQSYDL-SOLWDGIASA-N. The full InChI is InChI=1S/C29H47N3O4/c1-17(2)22(16-20(5)27(35)36)32(12)26(34)24(28(6,7)8)31-25(33)23(30-11)29(9,10)21-14-18(3)13-19(4)15-21/h13-17,22-24,30H,1-12H3,(H,31,33)(H,35,36)/b20-16+/t22-,23-,24-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 501.71 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 10436093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).