(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]cyclohexene-1-carboxamide

C25H36N6O3 — CID 155530207

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]cyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(CCc3ccccc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C25H36N6O3/c1-4-21(5-2)34-23-14-19(13-22(26)24(23)28-17(3)32)25(33)27-15-20-16-31(30-29-20)12-11-18-9-7-6-8-10-18/h6-10,14,16,21-24H,4-5,11-13,15,26H2,1-3H3,(H,27,33)(H,28,32)/t22-,23+,24+/m0/s1
InChIKeyUVQVYAJDYQKKTD-RBZQAINGSA-N
MW468.60 g/mol
LogP1.87
Rot. Bonds11

About (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]cyclohexene-1-carboxamide

(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]cyclohexene-1-carboxamide (PubChem CID 155530207) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]cyclohexene-1-carboxamide
PubChem CID155530207
Molecular FormulaC25H36N6O3
Molecular Weight468.60 g/mol
Exact Mass468.28
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]cyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(CCc3ccccc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C25H36N6O3/c1-4-21(5-2)34-23-14-19(13-22(26)24(23)28-17(3)32)25(33)27-15-20-16-31(30-29-20)12-11-18-9-7-6-8-10-18/h6-10,14,16,21-24H,4-5,11-13,15,26H2,1-3H3,(H,27,33)(H,28,32)/t22-,23+,24+/m0/s1
InChIKeyUVQVYAJDYQKKTD-RBZQAINGSA-N
XLogP1.87
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R,5S)-4-acetamido-5-amino-N-[(1-benzyltriazol-4-yl)methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
CID 155517104
(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-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
(3R,4R,5S)-4-acetamido-5-amino-N-[2-[1-[(4-bromophenyl)methyl]triazol-4-yl]propan-2-yl]-3-pentan-3-yloxycyclohexene-1-carboxamide
CID 155513230
(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
CID 155513815

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]cyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]cyclohexene-1-carboxamide (CID 155530207) is (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]cyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]cyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]cyclohexene-1-carboxamide is CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(CCc3ccccc3)nn2)C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]cyclohexene-1-carboxamide?
The InChIKey is UVQVYAJDYQKKTD-RBZQAINGSA-N. The full InChI is InChI=1S/C25H36N6O3/c1-4-21(5-2)34-23-14-19(13-22(26)24(23)28-17(3)32)25(33)27-15-20-16-31(30-29-20)12-11-18-9-7-6-8-10-18/h6-10,14,16,21-24H,4-5,11-13,15,26H2,1-3H3,(H,27,33)(H,28,32)/t22-,23+,24+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]cyclohexene-1-carboxamide?
(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]cyclohexene-1-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 1.87, 11 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-3-pentan-3-yloxy-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]cyclohexene-1-carboxamide is sourced from PubChem (CID 155530207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).