(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2,7-dioxo-7-(4-propan-2-yloxyphenyl)heptyl]cyclopropen-1-yl]-4-(pentylamino)butanal

C36H47NO6 — CID 143934729

About (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2,7-dioxo-7-(4-propan-2-yloxyphenyl)heptyl]cyclopropen-1-yl]-4-(pentylamino)butanal

(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2,7-dioxo-7-(4-propan-2-yloxyphenyl)heptyl]cyclopropen-1-yl]-4-(pentylamino)butanal (PubChem CID 143934729) has the molecular formula C36H47NO6 and a molecular weight of 589.77 g/mol. Its IUPAC name is (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2,7-dioxo-7-(4-propan-2-yloxyphenyl)heptyl]cyclopropen-1-yl]-4-(pentylamino)butanal.

Molecular Properties

• Compound Name: (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2,7-dioxo-7-(4-propan-2-yloxyphenyl)heptyl]cyclopropen-1-yl]-4-(pentylamino)butanal
• PubChem CID: 143934729
• Molecular Formula: C36H47NO6
• Molecular Weight: 589.77 g/mol
• Exact Mass: 589.34
• IUPAC Name: (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2,7-dioxo-7-(4-propan-2-yloxyphenyl)heptyl]cyclopropen-1-yl]-4-(pentylamino)butanal
• SMILES: CCCCCNC[C@@H](C1=C(CC(=O)CCCCC(=O)c2ccc(OC(C)C)cc2)C1)[C@H](C=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C36H47NO6/c1-4-5-8-17-37-23-32(33(24-38)27-13-16-35-36(22-27)42-19-18-41-35)31-21-28(31)20-29(39)9-6-7-10-34(40)26-11-14-30(15-12-26)43-25(2)3/h11-16,22,24-25,32-33,37H,4-10,17-21,23H2,1-3H3/t32-,33+/m0/s1
• InChIKey: CXHXMFFVSGCNMB-JHOUSYSJSA-N
• XLogP: 7.03
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.77
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2,7-dioxo-7-(4-propan-2-yloxyphenyl)heptyl]cyclopropen-1-yl]-4-(pentylamino)butanal?

The IUPAC name of (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2,7-dioxo-7-(4-propan-2-yloxyphenyl)heptyl]cyclopropen-1-yl]-4-(pentylamino)butanal (CID 143934729) is (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2,7-dioxo-7-(4-propan-2-yloxyphenyl)heptyl]cyclopropen-1-yl]-4-(pentylamino)butanal.

What is the SMILES notation for (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2,7-dioxo-7-(4-propan-2-yloxyphenyl)heptyl]cyclopropen-1-yl]-4-(pentylamino)butanal?

The canonical SMILES for (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2,7-dioxo-7-(4-propan-2-yloxyphenyl)heptyl]cyclopropen-1-yl]-4-(pentylamino)butanal is CCCCCNC[C@@H](C1=C(CC(=O)CCCCC(=O)c2ccc(OC(C)C)cc2)C1)[C@H](C=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2,7-dioxo-7-(4-propan-2-yloxyphenyl)heptyl]cyclopropen-1-yl]-4-(pentylamino)butanal?

The InChIKey is CXHXMFFVSGCNMB-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H47NO6/c1-4-5-8-17-37-23-32(33(24-38)27-13-16-35-36(22-27)42-19-18-41-35)31-21-28(31)20-29(39)9-6-7-10-34(40)26-11-14-30(15-12-26)43-25(2)3/h11-16,22,24-25,32-33,37H,4-10,17-21,23H2,1-3H3/t32-,33+/m0/s1.

What are the key properties of (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2,7-dioxo-7-(4-propan-2-yloxyphenyl)heptyl]cyclopropen-1-yl]-4-(pentylamino)butanal?

(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2,7-dioxo-7-(4-propan-2-yloxyphenyl)heptyl]cyclopropen-1-yl]-4-(pentylamino)butanal has a molecular weight of 589.77 g/mol, XLogP of 7.03, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2,7-dioxo-7-(4-propan-2-yloxyphenyl)heptyl]cyclopropen-1-yl]-4-(pentylamino)butanal is sourced from PubChem (CID 143934729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).