ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate

C28H41N3O6 — CID 90677171

About ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate (PubChem CID 90677171) has the molecular formula C28H41N3O6 and a molecular weight of 515.65 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate
• PubChem CID: 90677171
• Molecular Formula: C28H41N3O6
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.30
• IUPAC Name: ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate
• SMILES: CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1cccc(OC)c1)NC(C)=O)C(C)(C)C)C(C)C
• InChI: InChI=1S/C28H41N3O6/c1-10-37-27(35)18(4)14-22(17(2)3)30-26(34)24(28(6,7)8)31-25(33)23(29-19(5)32)16-20-12-11-13-21(15-20)36-9/h11-17,22,24H,10H2,1-9H3,(H,29,32)(H,30,34)(H,31,33)/b18-14+,23-16-/t22-,24-/m1/s1
• InChIKey: JBWSKCZJOQFAKZ-SRQZSANQSA-N
• XLogP: 3.35
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
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-[[(Z)-2-acetamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate (CID 90677171) is ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1cccc(OC)c1)NC(C)=O)C(C)(C)C)C(C)C.

What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate?

The InChIKey is JBWSKCZJOQFAKZ-SRQZSANQSA-N. The full InChI is InChI=1S/C28H41N3O6/c1-10-37-27(35)18(4)14-22(17(2)3)30-26(34)24(28(6,7)8)31-25(33)23(29-19(5)32)16-20-12-11-13-21(15-20)36-9/h11-17,22,24H,10H2,1-9H3,(H,29,32)(H,30,34)(H,31,33)/b18-14+,23-16-/t22-,24-/m1/s1.

What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate?

ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate has a molecular weight of 515.65 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[(2S)-2-[[(Z)-2-acetamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 90677171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).