3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C27H41N3O4 — CID 67183177

IUPAC3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2CC3CCC(C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CCO)c1
InChIInChI=1S/C27H41N3O4/c28-26(33)21-8-4-7-20(15-21)22-16-23-9-10-24(17-22)30(23)13-12-29(27(34)25(32)11-14-31)18-19-5-2-1-3-6-19/h4,7-8,15,19,22-25,31-32H,1-3,5-6,9-14,16-18H2,(H2,28,33)/t22?,23?,24?,25-/m0/s1
InChIKeyHFECIRNFIJUDRV-DGGBHQDZSA-N
MW471.64 g/mol
LogP2.65
Rot. Bonds10

About 3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67183177) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is 3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67183177
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC Name3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2CC3CCC(C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CCO)c1
InChIInChI=1S/C27H41N3O4/c28-26(33)21-8-4-7-20(15-21)22-16-23-9-10-24(17-22)30(23)13-12-29(27(34)25(32)11-14-31)18-19-5-2-1-3-6-19/h4,7-8,15,19,22-25,31-32H,1-3,5-6,9-14,16-18H2,(H2,28,33)/t22?,23?,24?,25-/m0/s1
InChIKeyHFECIRNFIJUDRV-DGGBHQDZSA-N
XLogP2.65
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67183177) is 3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is NC(=O)c1cccc(C2CC3CCC(C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CCO)c1.
What is the InChIKey of 3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is HFECIRNFIJUDRV-DGGBHQDZSA-N. The full InChI is InChI=1S/C27H41N3O4/c28-26(33)21-8-4-7-20(15-21)22-16-23-9-10-24(17-22)30(23)13-12-29(27(34)25(32)11-14-31)18-19-5-2-1-3-6-19/h4,7-8,15,19,22-25,31-32H,1-3,5-6,9-14,16-18H2,(H2,28,33)/t22?,23?,24?,25-/m0/s1.
What are the key properties of 3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 471.64 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67183177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).