(3R,4R,5S)-4-acetamido-5-amino-N-[(1-cyclohexyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide

C23H38N6O3 — CID 155527747

IUPAC(3R,4R,5S)-4-acetamido-5-amino-N-[(1-cyclohexyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(C3CCCCC3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C23H38N6O3/c1-4-19(5-2)32-21-12-16(11-20(24)22(21)26-15(3)30)23(31)25-13-17-14-29(28-27-17)18-9-7-6-8-10-18/h12,14,18-22H,4-11,13,24H2,1-3H3,(H,25,31)(H,26,30)/t20-,21+,22+/m0/s1
InChIKeyDJAXCSHZWLZUTK-BHDDXSALSA-N
MW446.60 g/mol
LogP2.14
Rot. Bonds9

About (3R,4R,5S)-4-acetamido-5-amino-N-[(1-cyclohexyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide

(3R,4R,5S)-4-acetamido-5-amino-N-[(1-cyclohexyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide (PubChem CID 155527747) has the molecular formula C23H38N6O3 and a molecular weight of 446.60 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-N-[(1-cyclohexyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-N-[(1-cyclohexyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
PubChem CID155527747
Molecular FormulaC23H38N6O3
Molecular Weight446.60 g/mol
Exact Mass446.30
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-N-[(1-cyclohexyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(C3CCCCC3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C23H38N6O3/c1-4-19(5-2)32-21-12-16(11-20(24)22(21)26-15(3)30)23(31)25-13-17-14-29(28-27-17)18-9-7-6-8-10-18/h12,14,18-22H,4-11,13,24H2,1-3H3,(H,25,31)(H,26,30)/t20-,21+,22+/m0/s1
InChIKeyDJAXCSHZWLZUTK-BHDDXSALSA-N
XLogP2.14
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 177228402
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;ethyl (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 158553070
ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 142762316
ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 71616676
(3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 169445096
ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 146156596
5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 71434284
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate
CID 170455201
ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 53423532
2-amino-3-(1-cyclohexyltriazol-4-yl)propanoic acid
CID 116735154
2-chloro-N-[(1-cyclopentyltriazol-4-yl)methyl]acetamide
CID 166430643

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-N-[(1-cyclohexyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-N-[(1-cyclohexyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide (CID 155527747) is (3R,4R,5S)-4-acetamido-5-amino-N-[(1-cyclohexyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-N-[(1-cyclohexyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-N-[(1-cyclohexyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide is CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(C3CCCCC3)nn2)C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-N-[(1-cyclohexyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The InChIKey is DJAXCSHZWLZUTK-BHDDXSALSA-N. The full InChI is InChI=1S/C23H38N6O3/c1-4-19(5-2)32-21-12-16(11-20(24)22(21)26-15(3)30)23(31)25-13-17-14-29(28-27-17)18-9-7-6-8-10-18/h12,14,18-22H,4-11,13,24H2,1-3H3,(H,25,31)(H,26,30)/t20-,21+,22+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-N-[(1-cyclohexyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
(3R,4R,5S)-4-acetamido-5-amino-N-[(1-cyclohexyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-amino-N-[(1-cyclohexyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide is sourced from PubChem (CID 155527747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).