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

C24H33BrN6O3 — CID 155518130

IUPAC(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccccc3Br)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C24H33BrN6O3/c1-4-19(5-2)34-22-11-17(10-21(26)23(22)28-15(3)32)24(33)27-12-18-14-31(30-29-18)13-16-8-6-7-9-20(16)25/h6-9,11,14,19,21-23H,4-5,10,12-13,26H2,1-3H3,(H,27,33)(H,28,32)/t21-,22+,23+/m0/s1
InChIKeyKRXSCFPNZLXJTD-YTFSRNRJSA-N
MW533.47 g/mol
LogP2.44
Rot. Bonds10

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

(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide (PubChem CID 155518130) has the molecular formula C24H33BrN6O3 and a molecular weight of 533.47 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
PubChem CID155518130
Molecular FormulaC24H33BrN6O3
Molecular Weight533.47 g/mol
Exact Mass532.18
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccccc3Br)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C24H33BrN6O3/c1-4-19(5-2)34-22-11-17(10-21(26)23(22)28-15(3)32)24(33)27-12-18-14-31(30-29-18)13-16-8-6-7-9-20(16)25/h6-9,11,14,19,21-23H,4-5,10,12-13,26H2,1-3H3,(H,27,33)(H,28,32)/t21-,22+,23+/m0/s1
InChIKeyKRXSCFPNZLXJTD-YTFSRNRJSA-N
XLogP2.44
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.47
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-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-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide (CID 155518130) is (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(2-bromophenyl)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-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide is CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccccc3Br)nn2)C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The InChIKey is KRXSCFPNZLXJTD-YTFSRNRJSA-N. The full InChI is InChI=1S/C24H33BrN6O3/c1-4-19(5-2)34-22-11-17(10-21(26)23(22)28-15(3)32)24(33)27-12-18-14-31(30-29-18)13-16-8-6-7-9-20(16)25/h6-9,11,14,19,21-23H,4-5,10,12-13,26H2,1-3H3,(H,27,33)(H,28,32)/t21-,22+,23+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide?
(3R,4R,5S)-4-acetamido-5-amino-N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide has a molecular weight of 533.47 g/mol, XLogP of 2.44, 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-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-3-pentan-3-yloxycyclohexene-1-carboxamide is sourced from PubChem (CID 155518130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).