ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C31H47N3O4S — CID 10007910

About ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 10007910) has the molecular formula C31H47N3O4S and a molecular weight of 557.80 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-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-[[(2S)-3-(1-benzothiophen-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 10007910
• Molecular Formula: C31H47N3O4S
• Molecular Weight: 557.80 g/mol
• Exact Mass: 557.33
• IUPAC Name: ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-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)c1csc2ccccc12)C(C)(C)C
• InChI: InChI=1S/C31H47N3O4S/c1-12-38-29(37)20(4)17-23(19(2)3)34(11)28(36)26(30(5,6)7)33-27(35)25(32-10)31(8,9)22-18-39-24-16-14-13-15-21(22)24/h13-19,23,25-26,32H,12H2,1-11H3,(H,33,35)/b20-17+/t23-,25-,26-/m1/s1
• InChIKey: UJLUNEHUKZXCPY-DRVLFKHUSA-N
• XLogP: 5.29
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.80
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[(2S)-3-(1-benzothiophen-3-yl)-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-[[(2S)-3-(1-benzothiophen-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 10007910) is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-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-[[(2S)-3-(1-benzothiophen-3-yl)-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-[[(2S)-3-(1-benzothiophen-3-yl)-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)c1csc2ccccc12)C(C)(C)C.

What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The InChIKey is UJLUNEHUKZXCPY-DRVLFKHUSA-N. The full InChI is InChI=1S/C31H47N3O4S/c1-12-38-29(37)20(4)17-23(19(2)3)34(11)28(36)26(30(5,6)7)33-27(35)25(32-10)31(8,9)22-18-39-24-16-14-13-15-21(22)24/h13-19,23,25-26,32H,12H2,1-11H3,(H,33,35)/b20-17+/t23-,25-,26-/m1/s1.

What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 557.80 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 10007910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).