(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

C26H37BrN6O3 — CID 155513230

IUPAC(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
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NC(C)(C)c2cn(Cc3ccc(Br)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C26H37BrN6O3/c1-6-20(7-2)36-22-13-18(12-21(28)24(22)29-16(3)34)25(35)30-26(4,5)23-15-33(32-31-23)14-17-8-10-19(27)11-9-17/h8-11,13,15,20-22,24H,6-7,12,14,28H2,1-5H3,(H,29,34)(H,30,35)/t21-,22+,24+/m0/s1
InChIKeyBNLICTDYHDAMBF-WMTXJRDZSA-N
MW561.53 g/mol
LogP3.18
Rot. Bonds10

About (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

(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 (PubChem CID 155513230) has the molecular formula C26H37BrN6O3 and a molecular weight of 561.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155513230
Molecular FormulaC26H37BrN6O3
Molecular Weight561.53 g/mol
Exact Mass560.21
IUPAC Name(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
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NC(C)(C)c2cn(Cc3ccc(Br)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C26H37BrN6O3/c1-6-20(7-2)36-22-13-18(12-21(28)24(22)29-16(3)34)25(35)30-26(4,5)23-15-33(32-31-23)14-17-8-10-19(27)11-9-17/h8-11,13,15,20-22,24H,6-7,12,14,28H2,1-5H3,(H,29,34)(H,30,35)/t21-,22+,24+/m0/s1
InChIKeyBNLICTDYHDAMBF-WMTXJRDZSA-N
XLogP3.18
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.53
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC)O[C@@H]1C=C(C(=O)NC(C)(C)c2cn(Cc3ccc(Br)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-bromophenyl)methyl]triazol-4-yl]propan-2-yl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The InChIKey is BNLICTDYHDAMBF-WMTXJRDZSA-N. The full InChI is InChI=1S/C26H37BrN6O3/c1-6-20(7-2)36-22-13-18(12-21(28)24(22)29-16(3)34)25(35)30-26(4,5)23-15-33(32-31-23)14-17-8-10-19(27)11-9-17/h8-11,13,15,20-22,24H,6-7,12,14,28H2,1-5H3,(H,29,34)(H,30,35)/t21-,22+,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 561.53 g/mol, XLogP of 3.18, 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-[2-[1-[(4-bromophenyl)methyl]triazol-4-yl]propan-2-yl]-3-pentan-3-yloxycyclohexene-1-carboxamide is sourced from PubChem (CID 155513230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).