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

C25H36N6O3 — CID 155529265

IUPAC(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(C)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C25H36N6O3/c1-5-21(6-2)34-23-12-19(11-22(26)24(23)28-17(4)32)25(33)27-13-20-15-31(30-29-20)14-18-9-7-16(3)8-10-18/h7-10,12,15,21-24H,5-6,11,13-14,26H2,1-4H3,(H,27,33)(H,28,32)/t22-,23+,24+/m0/s1
InChIKeyDIORHFJJXLEXNB-RBZQAINGSA-N
MW468.60 g/mol
LogP1.99
Rot. Bonds10

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

(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide (PubChem CID 155529265) 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-N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
PubChem CID155529265
Molecular FormulaC25H36N6O3
Molecular Weight468.60 g/mol
Exact Mass468.28
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(C)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C25H36N6O3/c1-5-21(6-2)34-23-12-19(11-22(26)24(23)28-17(4)32)25(33)27-13-20-15-31(30-29-20)14-18-9-7-16(3)8-10-18/h7-10,12,15,21-24H,5-6,11,13-14,26H2,1-4H3,(H,27,33)(H,28,32)/t22-,23+,24+/m0/s1
InChIKeyDIORHFJJXLEXNB-RBZQAINGSA-N
XLogP1.99
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide (CID 155529265) is (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide is CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(C)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The InChIKey is DIORHFJJXLEXNB-RBZQAINGSA-N. The full InChI is InChI=1S/C25H36N6O3/c1-5-21(6-2)34-23-12-19(11-22(26)24(23)28-17(4)32)25(33)27-13-20-15-31(30-29-20)14-18-9-7-16(3)8-10-18/h7-10,12,15,21-24H,5-6,11,13-14,26H2,1-4H3,(H,27,33)(H,28,32)/t22-,23+,24+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 1.99, 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-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide is sourced from PubChem (CID 155529265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).