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

C24H34N6O3 — CID 155517104

IUPAC(3R,4R,5S)-4-acetamido-5-amino-N-[(1-benzyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccccc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C24H34N6O3/c1-4-20(5-2)33-22-12-18(11-21(25)23(22)27-16(3)31)24(32)26-13-19-15-30(29-28-19)14-17-9-7-6-8-10-17/h6-10,12,15,20-23H,4-5,11,13-14,25H2,1-3H3,(H,26,32)(H,27,31)/t21-,22+,23+/m0/s1
InChIKeyHISUMFOKDSLLMT-YTFSRNRJSA-N
MW454.58 g/mol
LogP1.68
Rot. Bonds10

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

(3R,4R,5S)-4-acetamido-5-amino-N-[(1-benzyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide (PubChem CID 155517104) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-N-[(1-benzyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-N-[(1-benzyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
PubChem CID155517104
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-N-[(1-benzyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccccc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C24H34N6O3/c1-4-20(5-2)33-22-12-18(11-21(25)23(22)27-16(3)31)24(32)26-13-19-15-30(29-28-19)14-17-9-7-6-8-10-17/h6-10,12,15,20-23H,4-5,11,13-14,25H2,1-3H3,(H,26,32)(H,27,31)/t21-,22+,23+/m0/s1
InChIKeyHISUMFOKDSLLMT-YTFSRNRJSA-N
XLogP1.68
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzamide
CID 44484517
N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzamide
CID 44486351
(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
CID 155518130
(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
CID 155522832
(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]cyclohexene-1-carboxamide
CID 155530207
(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(2-nitrophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
CID 155531874
Neuraminidase-IN-9
CID 155533071
(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
CID 155534264
(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
CID 155540262
(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]cyclohexene-1-carboxylic acid
CID 155548664
(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
CID 155552071
(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
CID 155554236

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-N-[(1-benzyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-N-[(1-benzyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide (CID 155517104) is (3R,4R,5S)-4-acetamido-5-amino-N-[(1-benzyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-N-[(1-benzyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-N-[(1-benzyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide is CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccccc3)nn2)C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-N-[(1-benzyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The InChIKey is HISUMFOKDSLLMT-YTFSRNRJSA-N. The full InChI is InChI=1S/C24H34N6O3/c1-4-20(5-2)33-22-12-18(11-21(25)23(22)27-16(3)31)24(32)26-13-19-15-30(29-28-19)14-17-9-7-6-8-10-17/h6-10,12,15,20-23H,4-5,11,13-14,25H2,1-3H3,(H,26,32)(H,27,31)/t21-,22+,23+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-N-[(1-benzyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
(3R,4R,5S)-4-acetamido-5-amino-N-[(1-benzyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 1.68, 10 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-benzyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide is sourced from PubChem (CID 155517104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).