2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate

C36H45N3O7 — CID 130441148

About 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate

2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 130441148) has the molecular formula C36H45N3O7 and a molecular weight of 631.77 g/mol. Its IUPAC name is 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 130441148
• Molecular Formula: C36H45N3O7
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.33
• IUPAC Name: 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate
• SMILES: CC1(C)C2C(CCOC(=O)C3CCCN3C(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(O)Cc3ccc(O)c(O)c3)CCC21C
• InChI: InChI=1S/C36H45N3O7/c1-35(2)31-22(12-14-36(31,35)3)13-16-46-34(45)27-9-6-15-39(27)33(44)26(19-23-20-37-25-8-5-4-7-24(23)25)38-32(43)30(42)18-21-10-11-28(40)29(41)17-21/h4-5,7-8,10-11,17,20,22,26-27,30-31,37,40-42H,6,9,12-16,18-19H2,1-3H3,(H,38,43)
• InChIKey: QHTKCHWZPQCSIW-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 152.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate (CID 130441148) is 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate is CC1(C)C2C(CCOC(=O)C3CCCN3C(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(O)Cc3ccc(O)c(O)c3)CCC21C.

What is the InChIKey of 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is QHTKCHWZPQCSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O7/c1-35(2)31-22(12-14-36(31,35)3)13-16-46-34(45)27-9-6-15-39(27)33(44)26(19-23-20-37-25-8-5-4-7-24(23)25)38-32(43)30(42)18-21-10-11-28(40)29(41)17-21/h4-5,7-8,10-11,17,20,22,26-27,30-31,37,40-42H,6,9,12-16,18-19H2,1-3H3,(H,38,43).

What are the key properties of 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate?

2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 631.77 g/mol, XLogP of 4.21, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130441148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).