(3R,4R,5S)-4-acetamido-5-amino-N-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethyl]-3-pentan-3-yloxycyclohexene-1-carboxamide

C25H35N7O5 — CID 155518269

IUPAC(3R,4R,5S)-4-acetamido-5-amino-N-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NCCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C25H35N7O5/c1-4-21(5-2)37-23-13-18(12-22(26)24(23)28-16(3)33)25(34)27-11-10-19-15-31(30-29-19)14-17-6-8-20(9-7-17)32(35)36/h6-9,13,15,21-24H,4-5,10-12,14,26H2,1-3H3,(H,27,34)(H,28,33)/t22-,23+,24+/m0/s1
InChIKeyIVORERVVPLPJMZ-RBZQAINGSA-N
MW513.60 g/mol
LogP1.63
Rot. Bonds12

About (3R,4R,5S)-4-acetamido-5-amino-N-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethyl]-3-pentan-3-yloxycyclohexene-1-carboxamide

(3R,4R,5S)-4-acetamido-5-amino-N-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethyl]-3-pentan-3-yloxycyclohexene-1-carboxamide (PubChem CID 155518269) has the molecular formula C25H35N7O5 and a molecular weight of 513.60 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-N-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethyl]-3-pentan-3-yloxycyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-N-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
PubChem CID155518269
Molecular FormulaC25H35N7O5
Molecular Weight513.60 g/mol
Exact Mass513.27
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-N-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NCCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C25H35N7O5/c1-4-21(5-2)37-23-13-18(12-22(26)24(23)28-16(3)33)25(34)27-11-10-19-15-31(30-29-19)14-17-6-8-20(9-7-17)32(35)36/h6-9,13,15,21-24H,4-5,10-12,14,26H2,1-3H3,(H,27,34)(H,28,33)/t22-,23+,24+/m0/s1
InChIKeyIVORERVVPLPJMZ-RBZQAINGSA-N
XLogP1.63
TPSA167.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 51.63
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-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-N-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethyl]-3-pentan-3-yloxycyclohexene-1-carboxamide (CID 155518269) is (3R,4R,5S)-4-acetamido-5-amino-N-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethyl]-3-pentan-3-yloxycyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-N-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-N-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethyl]-3-pentan-3-yloxycyclohexene-1-carboxamide is CCC(CC)O[C@@H]1C=C(C(=O)NCCc2cn(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-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The InChIKey is IVORERVVPLPJMZ-RBZQAINGSA-N. The full InChI is InChI=1S/C25H35N7O5/c1-4-21(5-2)37-23-13-18(12-22(26)24(23)28-16(3)33)25(34)27-11-10-19-15-31(30-29-19)14-17-6-8-20(9-7-17)32(35)36/h6-9,13,15,21-24H,4-5,10-12,14,26H2,1-3H3,(H,27,34)(H,28,33)/t22-,23+,24+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-N-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
(3R,4R,5S)-4-acetamido-5-amino-N-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethyl]-3-pentan-3-yloxycyclohexene-1-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 1.63, 12 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-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethyl]-3-pentan-3-yloxycyclohexene-1-carboxamide is sourced from PubChem (CID 155518269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).