dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate

C32H45N3O9 — CID 175449758

About dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate

dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate (PubChem CID 175449758) has the molecular formula C32H45N3O9 and a molecular weight of 615.72 g/mol. Its IUPAC name is dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
• PubChem CID: 175449758
• Molecular Formula: C32H45N3O9
• Molecular Weight: 615.72 g/mol
• Exact Mass: 615.32
• IUPAC Name: dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
• SMILES: COc1cc(/C=C/C(=O)NCC(=O)NC(C(=O)NC(CCC(=O)OC2CCCC2)C(=O)OC2CCCC2)C(C)C)ccc1O
• InChI: InChI=1S/C32H45N3O9/c1-20(2)30(35-28(38)19-33-27(37)16-13-21-12-15-25(36)26(18-21)42-3)31(40)34-24(32(41)44-23-10-6-7-11-23)14-17-29(39)43-22-8-4-5-9-22/h12-13,15-16,18,20,22-24,30,36H,4-11,14,17,19H2,1-3H3,(H,33,37)(H,34,40)(H,35,38)/b16-13+
• InChIKey: VWOXYAUKDWVZSQ-DTQAZKPQSA-N
• XLogP: 2.91
• TPSA: 169.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?

The IUPAC name of dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate (CID 175449758) is dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate.

What is the SMILES notation for dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?

The canonical SMILES for dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate is COc1cc(/C=C/C(=O)NCC(=O)NC(C(=O)NC(CCC(=O)OC2CCCC2)C(=O)OC2CCCC2)C(C)C)ccc1O.

What is the InChIKey of dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?

The InChIKey is VWOXYAUKDWVZSQ-DTQAZKPQSA-N. The full InChI is InChI=1S/C32H45N3O9/c1-20(2)30(35-28(38)19-33-27(37)16-13-21-12-15-25(36)26(18-21)42-3)31(40)34-24(32(41)44-23-10-6-7-11-23)14-17-29(39)43-22-8-4-5-9-22/h12-13,15-16,18,20,22-24,30,36H,4-11,14,17,19H2,1-3H3,(H,33,37)(H,34,40)(H,35,38)/b16-13+.

What are the key properties of dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?

dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate has a molecular weight of 615.72 g/mol, XLogP of 2.91, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate is sourced from PubChem (CID 175449758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).