ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C27H45N3O4S — CID 90872184

About ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 90872184) has the molecular formula C27H45N3O4S and a molecular weight of 507.74 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 90872184
• Molecular Formula: C27H45N3O4S
• Molecular Weight: 507.74 g/mol
• Exact Mass: 507.31
• IUPAC Name: ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-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)c1ccsc1)C(C)(C)C
• InChI: InChI=1S/C27H45N3O4S/c1-12-34-25(33)18(4)15-20(17(2)3)30(11)24(32)22(26(5,6)7)29-23(31)21(28-10)27(8,9)19-13-14-35-16-19/h13-17,20-22,28H,12H2,1-11H3,(H,29,31)/t20-,21+,22-/m1/s1
• InChIKey: PJIMOUURUSWNHC-BHIFYINESA-N
• XLogP: 4.14
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.74
LogP ≤ 5	4.14
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 (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 90872184) is ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

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

The canonical SMILES for ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-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)c1ccsc1)C(C)(C)C.

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

The InChIKey is PJIMOUURUSWNHC-BHIFYINESA-N. The full InChI is InChI=1S/C27H45N3O4S/c1-12-34-25(33)18(4)15-20(17(2)3)30(11)24(32)22(26(5,6)7)29-23(31)21(28-10)27(8,9)19-13-14-35-16-19/h13-17,20-22,28H,12H2,1-11H3,(H,29,31)/t20-,21+,22-/m1/s1.

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

ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 507.74 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 90872184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).