ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C29H46ClN3O4 — CID 10414802

About ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 10414802) has the molecular formula C29H46ClN3O4 and a molecular weight of 536.16 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 10414802
• Molecular Formula: C29H46ClN3O4
• Molecular Weight: 536.16 g/mol
• Exact Mass: 535.32
• IUPAC Name: ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• SMILES: CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](NC)C(C)(C)c1ccc(Cl)cc1)C(C)(C)C
• InChI: InChI=1S/C29H46ClN3O4/c1-12-37-27(36)19(4)17-22(18(2)3)33(11)26(35)24(28(5,6)7)32-25(34)23(31-10)29(8,9)20-13-15-21(30)16-14-20/h13-18,22-24,31H,12H2,1-11H3,(H,32,34)/b19-17+/t22-,23+,24-/m1/s1
• InChIKey: PNWHJFVGZLKRBG-SDOHQOBWSA-N
• XLogP: 4.73
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.16
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 10414802) is ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](NC)C(C)(C)c1ccc(Cl)cc1)C(C)(C)C.

What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The InChIKey is PNWHJFVGZLKRBG-SDOHQOBWSA-N. The full InChI is InChI=1S/C29H46ClN3O4/c1-12-37-27(36)19(4)17-22(18(2)3)33(11)26(35)24(28(5,6)7)32-25(34)23(31-10)29(8,9)20-13-15-21(30)16-14-20/h13-18,22-24,31H,12H2,1-11H3,(H,32,34)/b19-17+/t22-,23+,24-/m1/s1.

What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 536.16 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 10414802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).