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

C29H40N2O7 — CID 130433934

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate
SMILESC=CCC(NC(=O)C(O)Cc1ccc(O)c(O)c1)C(=O)N1CCCC1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C29H40N2O7/c1-5-7-19(30-25(35)23(34)15-17-9-10-21(32)22(33)14-17)26(36)31-13-6-8-20(31)27(37)38-24-16-18-11-12-29(24,4)28(18,2)3/h5,9-10,14,18-20,23-24,32-34H,1,6-8,11-13,15-16H2,2-4H3,(H,30,35)
InChIKeyHQUNUCCWNWTRDH-UHFFFAOYSA-N
MW528.65 g/mol
LogP2.81
Rot. Bonds9

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate (PubChem CID 130433934) has the molecular formula C29H40N2O7 and a molecular weight of 528.65 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate
PubChem CID130433934
Molecular FormulaC29H40N2O7
Molecular Weight528.65 g/mol
Exact Mass528.28
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate
SMILESC=CCC(NC(=O)C(O)Cc1ccc(O)c(O)c1)C(=O)N1CCCC1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C29H40N2O7/c1-5-7-19(30-25(35)23(34)15-17-9-10-21(32)22(33)14-17)26(36)31-13-6-8-20(31)27(37)38-24-16-18-11-12-29(24,4)28(18,2)3/h5,9-10,14,18-20,23-24,32-34H,1,6-8,11-13,15-16H2,2-4H3,(H,30,35)
InChIKeyHQUNUCCWNWTRDH-UHFFFAOYSA-N
XLogP2.81
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate (CID 130433934) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate is C=CCC(NC(=O)C(O)Cc1ccc(O)c(O)c1)C(=O)N1CCCC1C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is HQUNUCCWNWTRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O7/c1-5-7-19(30-25(35)23(34)15-17-9-10-21(32)22(33)14-17)26(36)31-13-6-8-20(31)27(37)38-24-16-18-11-12-29(24,4)28(18,2)3/h5,9-10,14,18-20,23-24,32-34H,1,6-8,11-13,15-16H2,2-4H3,(H,30,35).
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 2.81, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130433934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).