(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[4-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate

C30H42N2O7S — CID 130433917

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[4-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[4-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 130433917) has the molecular formula C30H42N2O7S and a molecular weight of 574.74 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[4-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[4-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 130433917
• Molecular Formula: C30H42N2O7S
• Molecular Weight: 574.74 g/mol
• Exact Mass: 574.27
• IUPAC Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[4-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate
• SMILES: CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C1(NC(=O)C(O)Cc3ccc(O)c(O)c3)CCSCC1)C2
• InChI: InChI=1S/C30H42N2O7S/c1-28(2)19-8-9-29(28,3)24(17-19)39-26(37)20-5-4-12-32(20)27(38)30(10-13-40-14-11-30)31-25(36)23(35)16-18-6-7-21(33)22(34)15-18/h6-7,15,19-20,23-24,33-35H,4-5,8-14,16-17H2,1-3H3,(H,31,36)
• InChIKey: PJHMRZJSDNAEPW-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 136.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.74
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[4-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[4-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate (CID 130433917) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[4-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[4-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[4-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C1(NC(=O)C(O)Cc3ccc(O)c(O)c3)CCSCC1)C2.

What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[4-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is PJHMRZJSDNAEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O7S/c1-28(2)19-8-9-29(28,3)24(17-19)39-26(37)20-5-4-12-32(20)27(38)30(10-13-40-14-11-30)31-25(36)23(35)16-18-6-7-21(33)22(34)15-18/h6-7,15,19-20,23-24,33-35H,4-5,8-14,16-17H2,1-3H3,(H,31,36).

What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[4-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate?

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[4-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 574.74 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[4-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130433917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).