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

C30H49N3O4 — CID 163921958

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

ethyl (E,4S)-4-[[2-[[hydroxy-[(2S)-1-methyl-4-phenylpiperidin-2-yl]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 163921958) has the molecular formula C30H49N3O4 and a molecular weight of 515.74 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[2-[[hydroxy-[(2S)-1-methyl-4-phenylpiperidin-2-yl]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[2-[[hydroxy-[(2S)-1-methyl-4-phenylpiperidin-2-yl]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 163921958
• Molecular Formula: C30H49N3O4
• Molecular Weight: 515.74 g/mol
• Exact Mass: 515.37
• IUPAC Name: ethyl (E,4S)-4-[[2-[[hydroxy-[(2S)-1-methyl-4-phenylpiperidin-2-yl]methyl]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(NC(O)C1CC(c2ccccc2)CCN1C)C(C)(C)C
• InChI: InChI=1S/C30H49N3O4/c1-10-37-29(36)21(4)18-24(20(2)3)33(9)28(35)26(30(5,6)7)31-27(34)25-19-23(16-17-32(25)8)22-14-12-11-13-15-22/h11-15,18,20,23-27,31,34H,10,16-17,19H2,1-9H3/b21-18+/t23?,24-,25?,26?,27?/m1/s1
• InChIKey: RBDYOVNXKOPKLY-DHSSGWGDSA-N
• XLogP: 4.18
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.74
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[2-[[hydroxy-[(2S)-1-methyl-4-phenylpiperidin-2-yl]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[[2-[[hydroxy-[(2S)-1-methyl-4-phenylpiperidin-2-yl]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 163921958) is ethyl (E,4S)-4-[[2-[[hydroxy-[(2S)-1-methyl-4-phenylpiperidin-2-yl]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for ethyl (E,4S)-4-[[2-[[hydroxy-[(2S)-1-methyl-4-phenylpiperidin-2-yl]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for ethyl (E,4S)-4-[[2-[[hydroxy-[(2S)-1-methyl-4-phenylpiperidin-2-yl]methyl]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(NC(O)C1CC(c2ccccc2)CCN1C)C(C)(C)C.

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

The InChIKey is RBDYOVNXKOPKLY-DHSSGWGDSA-N. The full InChI is InChI=1S/C30H49N3O4/c1-10-37-29(36)21(4)18-24(20(2)3)33(9)28(35)26(30(5,6)7)31-27(34)25-19-23(16-17-32(25)8)22-14-12-11-13-15-22/h11-15,18,20,23-27,31,34H,10,16-17,19H2,1-9H3/b21-18+/t23?,24-,25?,26?,27?/m1/s1.

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

ethyl (E,4S)-4-[[2-[[hydroxy-[(2S)-1-methyl-4-phenylpiperidin-2-yl]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 515.74 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[2-[[hydroxy-[(2S)-1-methyl-4-phenylpiperidin-2-yl]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 163921958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).