(2S)-N-benzyl-3-hydroxy-2-[[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-methylpropanamide

C23H34N2O4 — CID 6723445

IUPAC(2S)-N-benzyl-3-hydroxy-2-[[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-methylpropanamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](CO)NC(=O)CC1C2CCC(C)(C1O)C2(C)C
InChIInChI=1S/C23H34N2O4/c1-22(2)17-10-11-23(22,3)20(28)16(17)12-19(27)24-18(14-26)21(29)25(4)13-15-8-6-5-7-9-15/h5-9,16-18,20,26,28H,10-14H2,1-4H3,(H,24,27)/t16?,17?,18-,20?,23?/m0/s1
InChIKeyZKBNVTVRLFESGY-ARTKMXMZSA-N
MW402.54 g/mol
LogP1.95
Rot. Bonds7

About (2S)-N-benzyl-3-hydroxy-2-[[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-methylpropanamide

(2S)-N-benzyl-3-hydroxy-2-[[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-methylpropanamide (PubChem CID 6723445) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is (2S)-N-benzyl-3-hydroxy-2-[[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-3-hydroxy-2-[[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-methylpropanamide
PubChem CID6723445
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name(2S)-N-benzyl-3-hydroxy-2-[[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-methylpropanamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](CO)NC(=O)CC1C2CCC(C)(C1O)C2(C)C
InChIInChI=1S/C23H34N2O4/c1-22(2)17-10-11-23(22,3)20(28)16(17)12-19(27)24-18(14-26)21(29)25(4)13-15-8-6-5-7-9-15/h5-9,16-18,20,26,28H,10-14H2,1-4H3,(H,24,27)/t16?,17?,18-,20?,23?/m0/s1
InChIKeyZKBNVTVRLFESGY-ARTKMXMZSA-N
XLogP1.95
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-3-hydroxy-2-[[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-N-benzyl-3-hydroxy-2-[[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-methylpropanamide (CID 6723445) is (2S)-N-benzyl-3-hydroxy-2-[[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-benzyl-3-hydroxy-2-[[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-N-benzyl-3-hydroxy-2-[[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-methylpropanamide is CN(Cc1ccccc1)C(=O)[C@H](CO)NC(=O)CC1C2CCC(C)(C1O)C2(C)C.
What is the InChIKey of (2S)-N-benzyl-3-hydroxy-2-[[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-methylpropanamide?
The InChIKey is ZKBNVTVRLFESGY-ARTKMXMZSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-22(2)17-10-11-23(22,3)20(28)16(17)12-19(27)24-18(14-26)21(29)25(4)13-15-8-6-5-7-9-15/h5-9,16-18,20,26,28H,10-14H2,1-4H3,(H,24,27)/t16?,17?,18-,20?,23?/m0/s1.
What are the key properties of (2S)-N-benzyl-3-hydroxy-2-[[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-methylpropanamide?
(2S)-N-benzyl-3-hydroxy-2-[[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-methylpropanamide has a molecular weight of 402.54 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-3-hydroxy-2-[[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 6723445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).