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

C24H33N7O5 — CID 155554236

IUPAC(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C24H33N7O5/c1-4-20(5-2)36-22-11-17(10-21(25)23(22)27-15(3)32)24(33)26-12-18-14-30(29-28-18)13-16-6-8-19(9-7-16)31(34)35/h6-9,11,14,20-23H,4-5,10,12-13,25H2,1-3H3,(H,26,33)(H,27,32)/t21-,22+,23+/m0/s1
InChIKeyAGDGJKFKCMAGJI-YTFSRNRJSA-N
MW499.57 g/mol
LogP1.59
Rot. Bonds11

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

(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide (PubChem CID 155554236) has the molecular formula C24H33N7O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-nitrophenyl)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-nitrophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
PubChem CID155554236
Molecular FormulaC24H33N7O5
Molecular Weight499.57 g/mol
Exact Mass499.25
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C24H33N7O5/c1-4-20(5-2)36-22-11-17(10-21(25)23(22)27-15(3)32)24(33)26-12-18-14-30(29-28-18)13-16-6-8-19(9-7-16)31(34)35/h6-9,11,14,20-23H,4-5,10,12-13,25H2,1-3H3,(H,26,33)(H,27,32)/t21-,22+,23+/m0/s1
InChIKeyAGDGJKFKCMAGJI-YTFSRNRJSA-N
XLogP1.59
TPSA167.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-nitrophenyl)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-nitrophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide (CID 155554236) is (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-nitrophenyl)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-nitrophenyl)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-nitrophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide is CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc([N+](=O)[O-])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-nitrophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The InChIKey is AGDGJKFKCMAGJI-YTFSRNRJSA-N. The full InChI is InChI=1S/C24H33N7O5/c1-4-20(5-2)36-22-11-17(10-21(25)23(22)27-15(3)32)24(33)26-12-18-14-30(29-28-18)13-16-6-8-19(9-7-16)31(34)35/h6-9,11,14,20-23H,4-5,10,12-13,25H2,1-3H3,(H,26,33)(H,27,32)/t21-,22+,23+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 1.59, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide is sourced from PubChem (CID 155554236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).