ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate

C27H49N3O4 — CID 91118565

About ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 91118565) has the molecular formula C27H49N3O4 and a molecular weight of 479.71 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 91118565
• Molecular Formula: C27H49N3O4
• Molecular Weight: 479.71 g/mol
• Exact Mass: 479.37
• IUPAC Name: ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
• SMILES: CCCNC(CC)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)OCC)C(C)C)C1CCCC1
• InChI: InChI=1S/C27H49N3O4/c1-9-17-28-27(10-2,11-3)26(33)29-23(21-15-13-14-16-21)24(31)30(8)22(19(5)6)18-20(7)25(32)34-12-4/h18-19,21-23,28H,9-17H2,1-8H3,(H,29,33)/t22-,23+/m1/s1
• InChIKey: QRKQCFNMMXTYGF-PKTZIBPZSA-N
• XLogP: 4.21
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.71
LogP ≤ 5	4.21
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 (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 91118565) is ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate is CCCNC(CC)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)OCC)C(C)C)C1CCCC1.

What is the InChIKey of ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate?

The InChIKey is QRKQCFNMMXTYGF-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H49N3O4/c1-9-17-28-27(10-2,11-3)26(33)29-23(21-15-13-14-16-21)24(31)30(8)22(19(5)6)18-20(7)25(32)34-12-4/h18-19,21-23,28H,9-17H2,1-8H3,(H,29,33)/t22-,23+/m1/s1.

What are the key properties of ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate?

ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 479.71 g/mol, XLogP of 4.21, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 91118565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).