carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid

C30H41NO7 — CID 157314540

About carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid

carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid (PubChem CID 157314540) has the molecular formula C30H41NO7 and a molecular weight of 527.66 g/mol. Its IUPAC name is carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid.

Molecular Properties

• Compound Name: carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid
• PubChem CID: 157314540
• Molecular Formula: C30H41NO7
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.29
• IUPAC Name: carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid
• SMILES: C=CC(=O)O.CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.O=C=O
• InChI: InChI=1S/C26H37NO3.C3H4O2.CO2/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6;1-2-3(4)5;2-1-3/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3;2H,1H2,(H,4,5);/t23-;;/m1../s1
• InChIKey: BDKZGOSVXKYJFJ-MQWQBNKOSA-N
• XLogP: 5.05
• TPSA: 121.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid?

The IUPAC name of carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid (CID 157314540) is carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid.

What is the SMILES notation for carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid?

The canonical SMILES for carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid is C=CC(=O)O.CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.O=C=O.

What is the InChIKey of carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid?

The InChIKey is BDKZGOSVXKYJFJ-MQWQBNKOSA-N. The full InChI is InChI=1S/C26H37NO3.C3H4O2.CO2/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6;1-2-3(4)5;2-1-3/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3;2H,1H2,(H,4,5);/t23-;;/m1../s1.

What are the key properties of carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid?

carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid has a molecular weight of 527.66 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid is sourced from PubChem (CID 157314540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).