(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate

C33H48N2O7 — CID 130434069

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)[C@H](O)Cc1ccc(O)c(O)c1)C1CCCCC1)C2
InChIInChI=1S/C33H48N2O7/c1-32(2)22-14-15-33(32,3)27(19-22)42-31(41)23-11-7-8-16-35(23)30(40)28(21-9-5-4-6-10-21)34-29(39)26(38)18-20-12-13-24(36)25(37)17-20/h12-13,17,21-23,26-28,36-38H,4-11,14-16,18-19H2,1-3H3,(H,34,39)/t22?,23-,26+,27?,28-,33?/m0/s1
InChIKeyZFHIEGHSICHBMR-WQBPMKHISA-N
MW584.75 g/mol
LogP4.21
Rot. Bonds8

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate (PubChem CID 130434069) has the molecular formula C33H48N2O7 and a molecular weight of 584.75 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate
PubChem CID130434069
Molecular FormulaC33H48N2O7
Molecular Weight584.75 g/mol
Exact Mass584.35
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)[C@H](O)Cc1ccc(O)c(O)c1)C1CCCCC1)C2
InChIInChI=1S/C33H48N2O7/c1-32(2)22-14-15-33(32,3)27(19-22)42-31(41)23-11-7-8-16-35(23)30(40)28(21-9-5-4-6-10-21)34-29(39)26(38)18-20-12-13-24(36)25(37)17-20/h12-13,17,21-23,26-28,36-38H,4-11,14-16,18-19H2,1-3H3,(H,34,39)/t22?,23-,26+,27?,28-,33?/m0/s1
InChIKeyZFHIEGHSICHBMR-WQBPMKHISA-N
XLogP4.21
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.75
LogP ≤ 54.21
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'}

Analyze (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate (CID 130434069) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)[C@H](O)Cc1ccc(O)c(O)c1)C1CCCCC1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate?
The InChIKey is ZFHIEGHSICHBMR-WQBPMKHISA-N. The full InChI is InChI=1S/C33H48N2O7/c1-32(2)22-14-15-33(32,3)27(19-22)42-31(41)23-11-7-8-16-35(23)30(40)28(21-9-5-4-6-10-21)34-29(39)26(38)18-20-12-13-24(36)25(37)17-20/h12-13,17,21-23,26-28,36-38H,4-11,14-16,18-19H2,1-3H3,(H,34,39)/t22?,23-,26+,27?,28-,33?/m0/s1.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate has a molecular weight of 584.75 g/mol, XLogP of 4.21, 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) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 130434069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).