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

C27H38N2O7 — CID 130433953

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)CCNC(=O)C(O)Cc1ccc(O)c(O)c1)C2
InChIInChI=1S/C27H38N2O7/c1-26(2)17-8-10-27(26,3)22(15-17)36-25(35)18-5-4-12-29(18)23(33)9-11-28-24(34)21(32)14-16-6-7-19(30)20(31)13-16/h6-7,13,17-18,21-22,30-32H,4-5,8-12,14-15H2,1-3H3,(H,28,34)
InChIKeyNRLFCQKXWJCDFG-UHFFFAOYSA-N
MW502.61 g/mol
LogP2.26
Rot. Bonds8

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 130433953) has the molecular formula C27H38N2O7 and a molecular weight of 502.61 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID130433953
Molecular FormulaC27H38N2O7
Molecular Weight502.61 g/mol
Exact Mass502.27
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)CCNC(=O)C(O)Cc1ccc(O)c(O)c1)C2
InChIInChI=1S/C27H38N2O7/c1-26(2)17-8-10-27(26,3)22(15-17)36-25(35)18-5-4-12-29(18)23(33)9-11-28-24(34)21(32)14-16-6-7-19(30)20(31)13-16/h6-7,13,17-18,21-22,30-32H,4-5,8-12,14-15H2,1-3H3,(H,28,34)
InChIKeyNRLFCQKXWJCDFG-UHFFFAOYSA-N
XLogP2.26
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 52.26
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'}

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 130433953) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)CCNC(=O)C(O)Cc1ccc(O)c(O)c1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is NRLFCQKXWJCDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O7/c1-26(2)17-8-10-27(26,3)22(15-17)36-25(35)18-5-4-12-29(18)23(33)9-11-28-24(34)21(32)14-16-6-7-19(30)20(31)13-16/h6-7,13,17-18,21-22,30-32H,4-5,8-12,14-15H2,1-3H3,(H,28,34).
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 2.26, 8 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-[3-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130433953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).